(4S)-4-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-one

C23H27NO3S — CID 139095529

IUPAC(4S)-4-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-one
SMILESCc1ccc(S(=O)(=O)N2CC3(CCCCC3)[C@H](c3ccccc3C)C2=O)cc1
InChIInChI=1S/C23H27NO3S/c1-17-10-12-19(13-11-17)28(26,27)24-16-23(14-6-3-7-15-23)21(22(24)25)20-9-5-4-8-18(20)2/h4-5,8-13,21H,3,6-7,14-16H2,1-2H3/t21-/m1/s1
InChIKeyXFXBNIXUTNBVBR-OAQYLSRUSA-N
MW397.54 g/mol
LogP4.57
Rot. Bonds3

About (4S)-4-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-one

(4S)-4-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-one (PubChem CID 139095529) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is (4S)-4-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(4S)-4-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-one
PubChem CID139095529
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name(4S)-4-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-one
SMILESCc1ccc(S(=O)(=O)N2CC3(CCCCC3)[C@H](c3ccccc3C)C2=O)cc1
InChIInChI=1S/C23H27NO3S/c1-17-10-12-19(13-11-17)28(26,27)24-16-23(14-6-3-7-15-23)21(22(24)25)20-9-5-4-8-18(20)2/h4-5,8-13,21H,3,6-7,14-16H2,1-2H3/t21-/m1/s1
InChIKeyXFXBNIXUTNBVBR-OAQYLSRUSA-N
XLogP4.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 3437887
Cyclohexyl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 3874660
4-Phenyl-1-(phenylsulfonyl)pyrrolidin-2-one
CID 3930754
2-Phenyl-1-[4-(toluene-4-sulfonyl)-piperazin-1-yl]-ethanone
CID 1148036
1-[4-(3,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 4042358
N-methyl-N-[(2S)-2-methyl-2-phenyl-4-[1-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]butyl]benzenesulfonamide
CID 5275839
2-(4-Dimethylsulfamoyl-phenyl)-N-[1-(3,3-diphenyl-propyl)-piperidin-4-yl]-N-methyl-acetamide
CID 44392088
4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1-methylpyrrolidin-2-one
CID 134143813
2-[4-(2-methylpropyl)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 145975933
4-{4-[(Diethylamino)sulfonyl]phenyl}pyrrolidin-2-one
CID 2973461
3-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 3853249
N-benzyl-4-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 4361852

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-one?
The IUPAC name of (4S)-4-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-one (CID 139095529) is (4S)-4-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-one.
What is the SMILES notation for (4S)-4-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-one?
The canonical SMILES for (4S)-4-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-one is Cc1ccc(S(=O)(=O)N2CC3(CCCCC3)[C@H](c3ccccc3C)C2=O)cc1.
What is the InChIKey of (4S)-4-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-one?
The InChIKey is XFXBNIXUTNBVBR-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-17-10-12-19(13-11-17)28(26,27)24-16-23(14-6-3-7-15-23)21(22(24)25)20-9-5-4-8-18(20)2/h4-5,8-13,21H,3,6-7,14-16H2,1-2H3/t21-/m1/s1.
What are the key properties of (4S)-4-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-one?
(4S)-4-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-one has a molecular weight of 397.54 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-one is sourced from PubChem (CID 139095529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).