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CAS 1174304-97-2 3-(2-Bromoacetyl)-5-chloro-N-(3-methoxypropyl)-2-thiophenesulfonamide molecular structure lightbox
CAS RN: 1174304-97-2

3-(2-Bromoacetyl)-5-chloro-N-(3-methoxypropyl)-2-thiophenesulfonamide

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Batchno.20250422 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1174304-97-2
  • Purity/Analytical Methods: >99.0%
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1174304-97-2 / 3-(2-bromoacetyl)-5-chloro-N-(3-methoxypropyl)thiophene-2-sulfonamide

DTXSID70700727 | 3-(Bromoacetyl)-5-chloro-N-(3-methoxypropyl)thiophene-2-sulfonamide | RefChem:494343

Standard CAS: 1174304-97-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1174304-97-2
Multi CAS
No
Molecular Formula
C10H13BrClNO4S2
Molecular Weight
390.700000
Exact Mass
388.915790
SMILES
COCCCNS(=O)(=O)C1=C(C=C(S1)Cl)C(=O)CBr
InChI
InChI=1S/C10H13BrClNO4S2/c1-17-4-2-3-13-19(15,16)10-7(8(14)6-11)5-9(12)18-10/h5,13H,2-4,6H2,1H3
InChIKey
HQCMFGKNJJPGIA-UHFFFAOYSA-N
Synonyms
DTXSID70700727 3-(Bromoacetyl)-5-chloro-N-(3-methoxypropyl)thiophene-2-sulfonamide RefChem:494343 DTXCID00651475 921-699-7

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
1
Molar refractivity
79.14
TPSA
72.47

LogP / Solubility

WLOGP
2.29
MLOGP
2.04
XLogP3
2.5
Consensus LogP
2.28
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501

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