2-bromo-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide

C13H18BrNO3S — CID 90314044

IUPAC2-bromo-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCCC[C@@H]1CO)c1ccccc1Br
InChIInChI=1S/C13H18BrNO3S/c14-11-6-2-4-8-13(11)19(17,18)15-12-7-3-1-5-10(12)9-16/h2,4,6,8,10,12,15-16H,1,3,5,7,9H2/t10-,12-/m1/s1
InChIKeyYXWJQZWXLQTPOP-ZYHUDNBSSA-N
MW348.26 g/mol
LogP2.28
Rot. Bonds4

About 2-bromo-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide

2-bromo-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide (PubChem CID 90314044) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 2-bromo-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
PubChem CID90314044
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name2-bromo-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCCC[C@@H]1CO)c1ccccc1Br
InChIInChI=1S/C13H18BrNO3S/c14-11-6-2-4-8-13(11)19(17,18)15-12-7-3-1-5-10(12)9-16/h2,4,6,8,10,12,15-16H,1,3,5,7,9H2/t10-,12-/m1/s1
InChIKeyYXWJQZWXLQTPOP-ZYHUDNBSSA-N
XLogP2.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-N-[2-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 103836039
N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-2-(trifluoromethyl)benzenesulfonamide
CID 97079898
methyl 2-[[2-(hydroxymethyl)cyclopentyl]sulfamoyl]benzoate
CID 103836080
2,3,4-trifluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 103858682
3-chloro-2-fluoro-N-[2-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 103836072
4-amino-N-[2-(hydroxymethyl)cyclohexyl]-2-methylbenzenesulfonamide
CID 106358885
2-amino-N-[2-(hydroxymethyl)cyclohexyl]-4-methylbenzenesulfonamide
CID 106358830
2-bromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide
CID 11928444
N-[2-(hydroxymethyl)cyclopentyl]-2,4-dimethylbenzenesulfonamide
CID 103835923
3-bromo-N-[2-(hydroxymethyl)cyclopentyl]thiophene-2-sulfonamide
CID 103835912
5-chloro-N-[2-(hydroxymethyl)cyclohexyl]-2-methylbenzenesulfonamide
CID 103815189
4-chloro-N-[2-(hydroxymethyl)cyclohexyl]pyridine-3-sulfonamide
CID 104940851

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide (CID 90314044) is 2-bromo-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide is O=S(=O)(N[C@@H]1CCCC[C@@H]1CO)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide?
The InChIKey is YXWJQZWXLQTPOP-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c14-11-6-2-4-8-13(11)19(17,18)15-12-7-3-1-5-10(12)9-16/h2,4,6,8,10,12,15-16H,1,3,5,7,9H2/t10-,12-/m1/s1.
What are the key properties of 2-bromo-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide?
2-bromo-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide has a molecular weight of 348.26 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 90314044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).