3-bromo-N-[(1R,2R,4R)-2-hydroxy-4-methylcyclohexyl]benzenesulfonamide

C13H18BrNO3S — CID 176717248

IUPAC3-bromo-N-[(1R,2R,4R)-2-hydroxy-4-methylcyclohexyl]benzenesulfonamide
SMILESC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(Br)c2)[C@H](O)C1
InChIInChI=1S/C13H18BrNO3S/c1-9-5-6-12(13(16)7-9)15-19(17,18)11-4-2-3-10(14)8-11/h2-4,8-9,12-13,15-16H,5-7H2,1H3/t9-,12-,13-/m1/s1
InChIKeyRMXIJGKOPREWSX-OASPWFOLSA-N
MW348.26 g/mol
LogP2.28
Rot. Bonds3

About 3-bromo-N-[(1R,2R,4R)-2-hydroxy-4-methylcyclohexyl]benzenesulfonamide

3-bromo-N-[(1R,2R,4R)-2-hydroxy-4-methylcyclohexyl]benzenesulfonamide (PubChem CID 176717248) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 3-bromo-N-[(1R,2R,4R)-2-hydroxy-4-methylcyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[(1R,2R,4R)-2-hydroxy-4-methylcyclohexyl]benzenesulfonamide
PubChem CID176717248
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name3-bromo-N-[(1R,2R,4R)-2-hydroxy-4-methylcyclohexyl]benzenesulfonamide
SMILESC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(Br)c2)[C@H](O)C1
InChIInChI=1S/C13H18BrNO3S/c1-9-5-6-12(13(16)7-9)15-19(17,18)11-4-2-3-10(14)8-11/h2-4,8-9,12-13,15-16H,5-7H2,1H3/t9-,12-,13-/m1/s1
InChIKeyRMXIJGKOPREWSX-OASPWFOLSA-N
XLogP2.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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

Analyze 3-bromo-N-[(1R,2R,4R)-2-hydroxy-4-methylcyclohexyl]benzenesulfonamide with MolForge

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Related Compounds

3-bromo-N-(2,2,3,3-tetramethylcyclopropyl)benzenesulfonamide
CID 79357259
N-(4-aminocyclohexyl)-3-bromobenzenesulfonamide
CID 62314743
4-[(3-bromophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 60809051
N-(azepan-4-yl)-3-bromobenzenesulfonamide
CID 107172896
3-bromo-N-[2-(chloromethyl)cyclohexyl]benzenesulfonamide
CID 114179808
3-bromo-N-(2-cyclopropylpropan-2-yl)benzenesulfonamide
CID 103697730
N-(3-ethyl-2-methylcyclopentyl)-3-hydroxybenzenesulfonamide
CID 81258221
4-bromo-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114545225
3-bromo-N-piperidin-3-ylbenzenesulfonamide
CID 63321214
lithium 3-bromobenzenesulfonate
CID 139842272
3-bromo-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 29262191
(1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol
CID 164781537

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1R,2R,4R)-2-hydroxy-4-methylcyclohexyl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-[(1R,2R,4R)-2-hydroxy-4-methylcyclohexyl]benzenesulfonamide (CID 176717248) is 3-bromo-N-[(1R,2R,4R)-2-hydroxy-4-methylcyclohexyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[(1R,2R,4R)-2-hydroxy-4-methylcyclohexyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[(1R,2R,4R)-2-hydroxy-4-methylcyclohexyl]benzenesulfonamide is C[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(Br)c2)[C@H](O)C1.
What is the InChIKey of 3-bromo-N-[(1R,2R,4R)-2-hydroxy-4-methylcyclohexyl]benzenesulfonamide?
The InChIKey is RMXIJGKOPREWSX-OASPWFOLSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-9-5-6-12(13(16)7-9)15-19(17,18)11-4-2-3-10(14)8-11/h2-4,8-9,12-13,15-16H,5-7H2,1H3/t9-,12-,13-/m1/s1.
What are the key properties of 3-bromo-N-[(1R,2R,4R)-2-hydroxy-4-methylcyclohexyl]benzenesulfonamide?
3-bromo-N-[(1R,2R,4R)-2-hydroxy-4-methylcyclohexyl]benzenesulfonamide has a molecular weight of 348.26 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1R,2R,4R)-2-hydroxy-4-methylcyclohexyl]benzenesulfonamide is sourced from PubChem (CID 176717248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).