N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylsulfonylbenzenesulfonamide

C13H19NO5S2 — CID 104953140

IUPACN-[(1S,2S)-2-hydroxycyclohexyl]-4-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CCCC[C@@H]2O)cc1
InChIInChI=1S/C13H19NO5S2/c1-20(16,17)10-6-8-11(9-7-10)21(18,19)14-12-4-2-3-5-13(12)15/h6-9,12-15H,2-5H2,1H3/t12-,13-/m0/s1
InChIKeyTWKRIFXNEPHQRB-STQMWFEESA-N
MW333.43 g/mol
LogP0.67
Rot. Bonds4

About N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylsulfonylbenzenesulfonamide

N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylsulfonylbenzenesulfonamide (PubChem CID 104953140) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclohexyl]-4-methylsulfonylbenzenesulfonamide
PubChem CID104953140
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC NameN-[(1S,2S)-2-hydroxycyclohexyl]-4-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CCCC[C@@H]2O)cc1
InChIInChI=1S/C13H19NO5S2/c1-20(16,17)10-6-8-11(9-7-10)21(18,19)14-12-4-2-3-5-13(12)15/h6-9,12-15H,2-5H2,1H3/t12-,13-/m0/s1
InChIKeyTWKRIFXNEPHQRB-STQMWFEESA-N
XLogP0.67
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2R)-2-hydroxycyclopentyl]-4-methylbenzenesulfonamide
CID 11230584
N-[4-[[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl]phenyl]acetamide
CID 27059218
4-hydrazinyl-N-(2-hydroxycyclohexyl)benzenesulfonamide
CID 62360200
N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide
CID 110125809
4-(ethylamino)-N-(2-hydroxycyclohexyl)benzenesulfonamide
CID 62360398
4-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]benzenesulfonamide
CID 40650403
N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide
CID 40617850
N-[(1R,2R)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 155061379
4-(cyanomethyl)-N-[(1R,2R)-2-hydroxycyclohexyl]benzenesulfonamide
CID 104922414
N-[(1R,2R)-2-hydroxycyclohexyl]-1-methylpyrrole-3-sulfonamide
CID 102739268
N-(2-hydroxycyclohexyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 62359610
3-bromo-4-chloro-N-(2-hydroxycyclohexyl)benzenesulfonamide
CID 106546192

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylsulfonylbenzenesulfonamide (CID 104953140) is N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylsulfonylbenzenesulfonamide is CS(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CCCC[C@@H]2O)cc1.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylsulfonylbenzenesulfonamide?
The InChIKey is TWKRIFXNEPHQRB-STQMWFEESA-N. The full InChI is InChI=1S/C13H19NO5S2/c1-20(16,17)10-6-8-11(9-7-10)21(18,19)14-12-4-2-3-5-13(12)15/h6-9,12-15H,2-5H2,1H3/t12-,13-/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylsulfonylbenzenesulfonamide?
N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylsulfonylbenzenesulfonamide has a molecular weight of 333.43 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 104953140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).