4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide

C13H19NO2S2 — CID 25140124

IUPAC4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2S)cc1
InChIInChI=1S/C13H19NO2S2/c1-10-6-8-11(9-7-10)18(15,16)14-12-4-2-3-5-13(12)17/h6-9,12-14,17H,2-5H2,1H3/t12-,13-/m1/s1
InChIKeyBCFRQQVNEUBNKN-CHWSQXEVSA-N
MW285.43 g/mol
LogP2.51
Rot. Bonds3

About 4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide

4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide (PubChem CID 25140124) has the molecular formula C13H19NO2S2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide
PubChem CID25140124
Molecular FormulaC13H19NO2S2
Molecular Weight285.43 g/mol
Exact Mass285.09
IUPAC Name4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2S)cc1
InChIInChI=1S/C13H19NO2S2/c1-10-6-8-11(9-7-10)18(15,16)14-12-4-2-3-5-13(12)17/h6-9,12-14,17H,2-5H2,1H3/t12-,13-/m1/s1
InChIKeyBCFRQQVNEUBNKN-CHWSQXEVSA-N
XLogP2.51
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide
CID 134933905
4-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 11097522
N-(2-fluorocyclohexyl)-4-methylbenzenesulfonamide
CID 85434978
4-methyl-N-[(1R,2R)-2-(4-methylphenyl)sulfonylcyclohexyl]benzenesulfonamide
CID 25015867
N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide
CID 110125809
N-[(1R,2R)-2-hydroxycyclopentyl]-4-methylbenzenesulfonamide
CID 11230584
N-[(1S,2S)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;benzene;ruthenium
CID 87792352
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-methylbenzenesulfonamide
CID 7728447
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-4-methylbenzenesulfonamide
CID 5247563
N-[(1R,2R)-2-(4-methylanilino)cyclohexyl]benzenesulfonamide
CID 1121471
N-[2-(bromomethyl)cyclopentyl]-4-methylbenzenesulfonamide
CID 106367542
4-phenoxy-N-[(1R,2R)-2-sulfanylcyclopentyl]benzenesulfonamide
CID 71682916

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide (CID 25140124) is 4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2S)cc1.
What is the InChIKey of 4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide?
The InChIKey is BCFRQQVNEUBNKN-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H19NO2S2/c1-10-6-8-11(9-7-10)18(15,16)14-12-4-2-3-5-13(12)17/h6-9,12-14,17H,2-5H2,1H3/t12-,13-/m1/s1.
What are the key properties of 4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide?
4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide has a molecular weight of 285.43 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide is sourced from PubChem (CID 25140124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).