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CAS 284464-77-3 2-(CYCLOHEXYLAMINO)-5-NITRO-N-[(PENTYLAMINO)CARBONYL]-BENZENESULFONAMIDE molecular structure lightbox
CAS RN: 284464-77-3

2-(CYCLOHEXYLAMINO)-5-NITRO-N-[(PENTYLAMINO)CARBONYL]-BENZENESULFONAMIDE

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250521 100mg In stock Inquiry
Batchno.20251031 1mg In stock Inquiry
Batchno.20260628 25mg In stock Inquiry
Batchno.20250430 5mg In stock Inquiry
  • Product code: starshine_CAS284464-77-3
  • Purity/Analytical Methods: >99.0%
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284464-77-3 / 1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-pentylurea

Standard CAS: 284464-77-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
284464-77-3
Multi CAS
No
Molecular Formula
C18H28N4O5S
Molecular Weight
412.500000
Exact Mass
412.178041
SMILES
CCCCCNC(=O)NS(=O)(=O)C1=C(C=CC(=C1)[N+](=O)[O-])NC2CCCCC2
InChI
InChI=1S/C18H28N4O5S/c1-2-3-7-12-19-18(23)21-28(26,27)17-13-15(22(24)25)10-11-16(17)20-14-8-5-4-6-9-14/h10-11,13-14,20H,2-9,12H2,1H3,(H2,19,21,23)
InChIKey
WNIPBGJWMANRGA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
3
Molar refractivity
106.84
TPSA
130.44

LogP / Solubility

WLOGP
3.52
MLOGP
3.12
XLogP3
4.5
Consensus LogP
3.71
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.34
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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