N-[(R)-[(1S)-2,2-dimethyl-6-oxocyclohexyl]-phenylmethyl]-4-methylbenzenesulfonamide

C22H27NO3S — CID 102309490

IUPACN-[(R)-[(1S)-2,2-dimethyl-6-oxocyclohexyl]-phenylmethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)[C@H]2C(=O)CCCC2(C)C)cc1
InChIInChI=1S/C22H27NO3S/c1-16-11-13-18(14-12-16)27(25,26)23-21(17-8-5-4-6-9-17)20-19(24)10-7-15-22(20,2)3/h4-6,8-9,11-14,20-21,23H,7,10,15H2,1-3H3/t20-,21+/m1/s1
InChIKeyZRHPLQOEFVGIKH-RTWAWAEBSA-N
MW385.53 g/mol
LogP4.41
Rot. Bonds5

About N-[(R)-[(1S)-2,2-dimethyl-6-oxocyclohexyl]-phenylmethyl]-4-methylbenzenesulfonamide

N-[(R)-[(1S)-2,2-dimethyl-6-oxocyclohexyl]-phenylmethyl]-4-methylbenzenesulfonamide (PubChem CID 102309490) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-[(R)-[(1S)-2,2-dimethyl-6-oxocyclohexyl]-phenylmethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(R)-[(1S)-2,2-dimethyl-6-oxocyclohexyl]-phenylmethyl]-4-methylbenzenesulfonamide
PubChem CID102309490
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC NameN-[(R)-[(1S)-2,2-dimethyl-6-oxocyclohexyl]-phenylmethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)[C@H]2C(=O)CCCC2(C)C)cc1
InChIInChI=1S/C22H27NO3S/c1-16-11-13-18(14-12-16)27(25,26)23-21(17-8-5-4-6-9-17)20-19(24)10-7-15-22(20,2)3/h4-6,8-9,11-14,20-21,23H,7,10,15H2,1-3H3/t20-,21+/m1/s1
InChIKeyZRHPLQOEFVGIKH-RTWAWAEBSA-N
XLogP4.41
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[(R)-[(1S,2S)-2-(4-methylphenyl)sulfanyl-6-oxocyclohexyl]-phenylmethyl]benzenesulfonamide
CID 101054816
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-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402
N-(2-amino-1-phenylethyl)-4-methylbenzenesulfonamide
CID 18003405
N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622
N-(2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 75110683
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 11162537
N-[(R)-(4-methylphenyl)-phenylmethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 28954772
4-methyl-N-[(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 134927453
4-methyl-N-[(R)-(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 102072204

Frequently Asked Questions

What is the IUPAC name of N-[(R)-[(1S)-2,2-dimethyl-6-oxocyclohexyl]-phenylmethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(R)-[(1S)-2,2-dimethyl-6-oxocyclohexyl]-phenylmethyl]-4-methylbenzenesulfonamide (CID 102309490) is N-[(R)-[(1S)-2,2-dimethyl-6-oxocyclohexyl]-phenylmethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(R)-[(1S)-2,2-dimethyl-6-oxocyclohexyl]-phenylmethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(R)-[(1S)-2,2-dimethyl-6-oxocyclohexyl]-phenylmethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)[C@H]2C(=O)CCCC2(C)C)cc1.
What is the InChIKey of N-[(R)-[(1S)-2,2-dimethyl-6-oxocyclohexyl]-phenylmethyl]-4-methylbenzenesulfonamide?
The InChIKey is ZRHPLQOEFVGIKH-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-16-11-13-18(14-12-16)27(25,26)23-21(17-8-5-4-6-9-17)20-19(24)10-7-15-22(20,2)3/h4-6,8-9,11-14,20-21,23H,7,10,15H2,1-3H3/t20-,21+/m1/s1.
What are the key properties of N-[(R)-[(1S)-2,2-dimethyl-6-oxocyclohexyl]-phenylmethyl]-4-methylbenzenesulfonamide?
N-[(R)-[(1S)-2,2-dimethyl-6-oxocyclohexyl]-phenylmethyl]-4-methylbenzenesulfonamide has a molecular weight of 385.53 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[(1S)-2,2-dimethyl-6-oxocyclohexyl]-phenylmethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102309490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).