4-methyl-N-[(R)-[(1S,2S)-2-(4-methylphenyl)sulfanyl-6-oxocyclohexyl]-phenylmethyl]benzenesulfonamide

C27H29NO3S2 — CID 101054816

IUPAC4-methyl-N-[(R)-[(1S,2S)-2-(4-methylphenyl)sulfanyl-6-oxocyclohexyl]-phenylmethyl]benzenesulfonamide
SMILESCc1ccc(S[C@H]2CCCC(=O)[C@@H]2[C@@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C27H29NO3S2/c1-19-11-15-22(16-12-19)32-25-10-6-9-24(29)26(25)27(21-7-4-3-5-8-21)28-33(30,31)23-17-13-20(2)14-18-23/h3-5,7-8,11-18,25-28H,6,9-10H2,1-2H3/t25-,26-,27-/m0/s1
InChIKeyGTHFRBCASAQTMZ-QKDODKLFSA-N
MW479.67 g/mol
LogP5.85
Rot. Bonds7

About 4-methyl-N-[(R)-[(1S,2S)-2-(4-methylphenyl)sulfanyl-6-oxocyclohexyl]-phenylmethyl]benzenesulfonamide

4-methyl-N-[(R)-[(1S,2S)-2-(4-methylphenyl)sulfanyl-6-oxocyclohexyl]-phenylmethyl]benzenesulfonamide (PubChem CID 101054816) has the molecular formula C27H29NO3S2 and a molecular weight of 479.67 g/mol. Its IUPAC name is 4-methyl-N-[(R)-[(1S,2S)-2-(4-methylphenyl)sulfanyl-6-oxocyclohexyl]-phenylmethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(R)-[(1S,2S)-2-(4-methylphenyl)sulfanyl-6-oxocyclohexyl]-phenylmethyl]benzenesulfonamide
PubChem CID101054816
Molecular FormulaC27H29NO3S2
Molecular Weight479.67 g/mol
Exact Mass479.16
IUPAC Name4-methyl-N-[(R)-[(1S,2S)-2-(4-methylphenyl)sulfanyl-6-oxocyclohexyl]-phenylmethyl]benzenesulfonamide
SMILESCc1ccc(S[C@H]2CCCC(=O)[C@@H]2[C@@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C27H29NO3S2/c1-19-11-15-22(16-12-19)32-25-10-6-9-24(29)26(25)27(21-7-4-3-5-8-21)28-33(30,31)23-17-13-20(2)14-18-23/h3-5,7-8,11-18,25-28H,6,9-10H2,1-2H3/t25-,26-,27-/m0/s1
InChIKeyGTHFRBCASAQTMZ-QKDODKLFSA-N
XLogP5.85
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-methyl-N-[(R)-[(1S,2S)-2-(4-methylphenyl)sulfanyl-6-oxocyclohexyl]-phenylmethyl]benzenesulfonamide with MolForge

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Related Compounds

N-[(R)-[(1S)-2,2-dimethyl-6-oxocyclohexyl]-phenylmethyl]-4-methylbenzenesulfonamide
CID 102309490
4-methyl-N-[(1R,2R)-2-phenylsulfanylcyclopentyl]benzenesulfonamide
CID 11544772
4-methyl-N-[oxan-2-yl(phenyl)methyl]benzenesulfonamide
CID 101180255
N-[cyclohexyl-(4-methylphenyl)methyl]benzenesulfonamide
CID 11393771
4-methyl-N-[[(1Z)-8-oxocycloocten-1-yl]-phenylmethyl]benzenesulfonamide
CID 101213725
N-(2-amino-1-phenylethyl)-4-methylbenzenesulfonamide
CID 18003405
4-methyl-N-[(1R,2S)-1-phenyl-2-phenylsulfanyl-2-trimethylsilylethyl]benzenesulfonamide
CID 101091316
4-methyl-N-[(1S,2R)-1-phenyl-2-phenylsulfanyl-2-trimethylsilylethyl]benzenesulfonamide
CID 102373680
4-methyl-N-(1-phenyl-4-phenylsulfanylpentyl)benzenesulfonamide
CID 152503716
N-[(1S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylethyl]-4-methylbenzenesulfonamide
CID 11360845
4-methyl-N-[(1R,2S)-2-methylsulfanyl-1,2-diphenylethyl]benzenesulfonamide
CID 10971332
N-[cyclopropyl-(4-methylphenyl)methyl]-4-ethylbenzenesulfonamide
CID 18131238

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(R)-[(1S,2S)-2-(4-methylphenyl)sulfanyl-6-oxocyclohexyl]-phenylmethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(R)-[(1S,2S)-2-(4-methylphenyl)sulfanyl-6-oxocyclohexyl]-phenylmethyl]benzenesulfonamide (CID 101054816) is 4-methyl-N-[(R)-[(1S,2S)-2-(4-methylphenyl)sulfanyl-6-oxocyclohexyl]-phenylmethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(R)-[(1S,2S)-2-(4-methylphenyl)sulfanyl-6-oxocyclohexyl]-phenylmethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(R)-[(1S,2S)-2-(4-methylphenyl)sulfanyl-6-oxocyclohexyl]-phenylmethyl]benzenesulfonamide is Cc1ccc(S[C@H]2CCCC(=O)[C@@H]2[C@@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[(R)-[(1S,2S)-2-(4-methylphenyl)sulfanyl-6-oxocyclohexyl]-phenylmethyl]benzenesulfonamide?
The InChIKey is GTHFRBCASAQTMZ-QKDODKLFSA-N. The full InChI is InChI=1S/C27H29NO3S2/c1-19-11-15-22(16-12-19)32-25-10-6-9-24(29)26(25)27(21-7-4-3-5-8-21)28-33(30,31)23-17-13-20(2)14-18-23/h3-5,7-8,11-18,25-28H,6,9-10H2,1-2H3/t25-,26-,27-/m0/s1.
What are the key properties of 4-methyl-N-[(R)-[(1S,2S)-2-(4-methylphenyl)sulfanyl-6-oxocyclohexyl]-phenylmethyl]benzenesulfonamide?
4-methyl-N-[(R)-[(1S,2S)-2-(4-methylphenyl)sulfanyl-6-oxocyclohexyl]-phenylmethyl]benzenesulfonamide has a molecular weight of 479.67 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(R)-[(1S,2S)-2-(4-methylphenyl)sulfanyl-6-oxocyclohexyl]-phenylmethyl]benzenesulfonamide is sourced from PubChem (CID 101054816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).