N-(3-bromo-1-benzothiophen-2-yl)-N-(cyclohexylmethyl)benzenesulfonamide

C21H22BrNO2S2 — CID 66906993

IUPACN-(3-bromo-1-benzothiophen-2-yl)-N-(cyclohexylmethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(CC1CCCCC1)c1sc2ccccc2c1Br
InChIInChI=1S/C21H22BrNO2S2/c22-20-18-13-7-8-14-19(18)26-21(20)23(15-16-9-3-1-4-10-16)27(24,25)17-11-5-2-6-12-17/h2,5-8,11-14,16H,1,3-4,9-10,15H2
InChIKeyFBKNHHFCNNSYBS-UHFFFAOYSA-N
MW464.45 g/mol
LogP6.44
Rot. Bonds5

About N-(3-bromo-1-benzothiophen-2-yl)-N-(cyclohexylmethyl)benzenesulfonamide

N-(3-bromo-1-benzothiophen-2-yl)-N-(cyclohexylmethyl)benzenesulfonamide (PubChem CID 66906993) has the molecular formula C21H22BrNO2S2 and a molecular weight of 464.45 g/mol. Its IUPAC name is N-(3-bromo-1-benzothiophen-2-yl)-N-(cyclohexylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-1-benzothiophen-2-yl)-N-(cyclohexylmethyl)benzenesulfonamide
PubChem CID66906993
Molecular FormulaC21H22BrNO2S2
Molecular Weight464.45 g/mol
Exact Mass463.03
IUPAC NameN-(3-bromo-1-benzothiophen-2-yl)-N-(cyclohexylmethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(CC1CCCCC1)c1sc2ccccc2c1Br
InChIInChI=1S/C21H22BrNO2S2/c22-20-18-13-7-8-14-19(18)26-21(20)23(15-16-9-3-1-4-10-16)27(24,25)17-11-5-2-6-12-17/h2,5-8,11-14,16H,1,3-4,9-10,15H2
InChIKeyFBKNHHFCNNSYBS-UHFFFAOYSA-N
XLogP6.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.45
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(3-bromo-1-benzothiophen-2-yl)-N-(cyclohexylmethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-(cyclohexylmethyl)benzenesulfonamide?
The IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-(cyclohexylmethyl)benzenesulfonamide (CID 66906993) is N-(3-bromo-1-benzothiophen-2-yl)-N-(cyclohexylmethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-bromo-1-benzothiophen-2-yl)-N-(cyclohexylmethyl)benzenesulfonamide?
The canonical SMILES for N-(3-bromo-1-benzothiophen-2-yl)-N-(cyclohexylmethyl)benzenesulfonamide is O=S(=O)(c1ccccc1)N(CC1CCCCC1)c1sc2ccccc2c1Br.
What is the InChIKey of N-(3-bromo-1-benzothiophen-2-yl)-N-(cyclohexylmethyl)benzenesulfonamide?
The InChIKey is FBKNHHFCNNSYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO2S2/c22-20-18-13-7-8-14-19(18)26-21(20)23(15-16-9-3-1-4-10-16)27(24,25)17-11-5-2-6-12-17/h2,5-8,11-14,16H,1,3-4,9-10,15H2.
What are the key properties of N-(3-bromo-1-benzothiophen-2-yl)-N-(cyclohexylmethyl)benzenesulfonamide?
N-(3-bromo-1-benzothiophen-2-yl)-N-(cyclohexylmethyl)benzenesulfonamide has a molecular weight of 464.45 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-1-benzothiophen-2-yl)-N-(cyclohexylmethyl)benzenesulfonamide is sourced from PubChem (CID 66906993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).