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CAS 1083357-44-1 N-(2-(diMethylaMino)ethyl)-1-(3-nitrophenyl)MethanesulfonaMide molecular structure lightbox
CAS RN: 1083357-44-1

N-(2-(diMethylaMino)ethyl)-1-(3-nitrophenyl)MethanesulfonaMide

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250214 200mg / 1g / 5g Confirm by inquiry Shandong 8-10 business days Inquiry
  • Product code: LINN830107
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1083357-44-1 / N-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide

n-(2-(dimethylamino)ethyl)-1-(3-nitrophenyl)methanesulfonamide | N-[2-(DIMETHYLAMINO)ETHYL]-1-(3-NITROPHENYL)METHANESULFONAMIDE | MFCD24873309

Standard CAS: 1083357-44-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1083357-44-1
Multi CAS
Yes
Molecular Formula
C11H17N3O4S
Molecular Weight
287.340000
Exact Mass
287.093977
SMILES
CN(C)CCNS(=O)(=O)CC1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C11H17N3O4S/c1-13(2)7-6-12-19(17,18)9-10-4-3-5-11(8-10)14(15)16/h3-5,8,12H,6-7,9H2,1-2H3
InChIKey
YBNYZUAUOSLDSZ-UHFFFAOYSA-N
Synonyms
n-(2-(dimethylamino)ethyl)-1-(3-nitrophenyl)methanesulfonamide N-[2-(DIMETHYLAMINO)ETHYL]-1-(3-NITROPHENYL)METHANESULFONAMIDE MFCD24873309 DA-15770 LS-13994

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
72.28
TPSA
92.55

LogP / Solubility

WLOGP
0.58
MLOGP
0.52
XLogP3
0.7
Consensus LogP
0.6
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.06

Drug-likeness / Medicinal Chemistry

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

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