2-bromo-N-[(3S)-1-ethyl-2-oxoazepan-3-yl]benzenesulfonamide

C14H19BrN2O3S — CID 90313771

IUPAC2-bromo-N-[(3S)-1-ethyl-2-oxoazepan-3-yl]benzenesulfonamide
SMILESCCN1CCCC[C@H](NS(=O)(=O)c2ccccc2Br)C1=O
InChIInChI=1S/C14H19BrN2O3S/c1-2-17-10-6-5-8-12(14(17)18)16-21(19,20)13-9-4-3-7-11(13)15/h3-4,7,9,12,16H,2,5-6,8,10H2,1H3/t12-/m0/s1
InChIKeyXPQPGBSLCKBJHY-LBPRGKRZSA-N
MW375.29 g/mol
LogP2.13
Rot. Bonds4

About 2-bromo-N-[(3S)-1-ethyl-2-oxoazepan-3-yl]benzenesulfonamide

2-bromo-N-[(3S)-1-ethyl-2-oxoazepan-3-yl]benzenesulfonamide (PubChem CID 90313771) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is 2-bromo-N-[(3S)-1-ethyl-2-oxoazepan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(3S)-1-ethyl-2-oxoazepan-3-yl]benzenesulfonamide
PubChem CID90313771
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Name2-bromo-N-[(3S)-1-ethyl-2-oxoazepan-3-yl]benzenesulfonamide
SMILESCCN1CCCC[C@H](NS(=O)(=O)c2ccccc2Br)C1=O
InChIInChI=1S/C14H19BrN2O3S/c1-2-17-10-6-5-8-12(14(17)18)16-21(19,20)13-9-4-3-7-11(13)15/h3-4,7,9,12,16H,2,5-6,8,10H2,1H3/t12-/m0/s1
InChIKeyXPQPGBSLCKBJHY-LBPRGKRZSA-N
XLogP2.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-bromo-N-[(3S)-1-ethyl-2-oxoazepan-3-yl]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 2-bromo-N-[(3S)-1-ethyl-2-oxoazepan-3-yl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[(3S)-1-ethyl-2-oxoazepan-3-yl]benzenesulfonamide (CID 90313771) is 2-bromo-N-[(3S)-1-ethyl-2-oxoazepan-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(3S)-1-ethyl-2-oxoazepan-3-yl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(3S)-1-ethyl-2-oxoazepan-3-yl]benzenesulfonamide is CCN1CCCC[C@H](NS(=O)(=O)c2ccccc2Br)C1=O.
What is the InChIKey of 2-bromo-N-[(3S)-1-ethyl-2-oxoazepan-3-yl]benzenesulfonamide?
The InChIKey is XPQPGBSLCKBJHY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c1-2-17-10-6-5-8-12(14(17)18)16-21(19,20)13-9-4-3-7-11(13)15/h3-4,7,9,12,16H,2,5-6,8,10H2,1H3/t12-/m0/s1.
What are the key properties of 2-bromo-N-[(3S)-1-ethyl-2-oxoazepan-3-yl]benzenesulfonamide?
2-bromo-N-[(3S)-1-ethyl-2-oxoazepan-3-yl]benzenesulfonamide has a molecular weight of 375.29 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3S)-1-ethyl-2-oxoazepan-3-yl]benzenesulfonamide is sourced from PubChem (CID 90313771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).