2-bromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide

C14H20BrNO2S — CID 11928444

IUPAC2-bromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C14H20BrNO2S/c1-10-6-5-8-13(11(10)2)16-19(17,18)14-9-4-3-7-12(14)15/h3-4,7,9-11,13,16H,5-6,8H2,1-2H3/t10-,11-,13+/m1/s1
InChIKeyMZHWQEDAZBLLPO-WZRBSPASSA-N
MW346.29 g/mol
LogP3.55
Rot. Bonds3

About 2-bromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide

2-bromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide (PubChem CID 11928444) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is 2-bromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide
PubChem CID11928444
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name2-bromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C14H20BrNO2S/c1-10-6-5-8-13(11(10)2)16-19(17,18)14-9-4-3-7-12(14)15/h3-4,7,9-11,13,16H,5-6,8H2,1-2H3/t10-,11-,13+/m1/s1
InChIKeyMZHWQEDAZBLLPO-WZRBSPASSA-N
XLogP3.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide
CID 11895768
N-(2,3-dimethylcyclopentyl)-2-hydrazinylbenzenesulfonamide
CID 64922831
2-bromo-N-(2,3-dimethylcyclohexyl)-4,5-dimethoxybenzenesulfonamide
CID 55387058
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2,6-difluorobenzenesulfonamide
CID 11928435
N-(2,3-dimethylcyclopentyl)benzenesulfonamide
CID 64923273
2-bromo-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide
CID 113228817
2-amino-5-bromo-N-(2,3-dimethylcyclohexyl)-4-fluorobenzenesulfonamide
CID 106491289
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-methylbenzenesulfonamide
CID 7728447
2-bromo-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 90314044
4-bromo-N-[(1R,2S)-2-methylcyclohexyl]naphthalene-1-sulfonamide
CID 39116311
2-amino-N-(2,3-dimethylcyclopentyl)pyridine-3-sulfonamide
CID 64923261
2,6-dibromo-N-(2,3-dimethylcyclohexyl)aniline
CID 107596947

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide (CID 11928444) is 2-bromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide is C[C@@H]1[C@H](C)CCC[C@@H]1NS(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide?
The InChIKey is MZHWQEDAZBLLPO-WZRBSPASSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-10-6-5-8-13(11(10)2)16-19(17,18)14-9-4-3-7-12(14)15/h3-4,7,9-11,13,16H,5-6,8H2,1-2H3/t10-,11-,13+/m1/s1.
What are the key properties of 2-bromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide?
2-bromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide has a molecular weight of 346.29 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide is sourced from PubChem (CID 11928444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).