N-[1-[(3R)-1-benzyl-3-chloro-2-oxoindol-3-yl]-2-(4-methoxyphenyl)-2-oxoethyl]-4-methylbenzenesulfonamide

C31H27ClN2O5S — CID 102496463

IUPACN-[1-[(3R)-1-benzyl-3-chloro-2-oxoindol-3-yl]-2-(4-methoxyphenyl)-2-oxoethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(C(=O)C(NS(=O)(=O)c2ccc(C)cc2)[C@@]2(Cl)C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C31H27ClN2O5S/c1-21-12-18-25(19-13-21)40(37,38)33-29(28(35)23-14-16-24(39-2)17-15-23)31(32)26-10-6-7-11-27(26)34(30(31)36)20-22-8-4-3-5-9-22/h3-19,29,33H,20H2,1-2H3/t29?,31-/m1/s1
InChIKeyXVJOHJYBOOSSDJ-ZGVDRVBQSA-N
MW575.09 g/mol
LogP5.21
Rot. Bonds9

About N-[1-[(3R)-1-benzyl-3-chloro-2-oxoindol-3-yl]-2-(4-methoxyphenyl)-2-oxoethyl]-4-methylbenzenesulfonamide

N-[1-[(3R)-1-benzyl-3-chloro-2-oxoindol-3-yl]-2-(4-methoxyphenyl)-2-oxoethyl]-4-methylbenzenesulfonamide (PubChem CID 102496463) has the molecular formula C31H27ClN2O5S and a molecular weight of 575.09 g/mol. Its IUPAC name is N-[1-[(3R)-1-benzyl-3-chloro-2-oxoindol-3-yl]-2-(4-methoxyphenyl)-2-oxoethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(3R)-1-benzyl-3-chloro-2-oxoindol-3-yl]-2-(4-methoxyphenyl)-2-oxoethyl]-4-methylbenzenesulfonamide
PubChem CID102496463
Molecular FormulaC31H27ClN2O5S
Molecular Weight575.09 g/mol
Exact Mass574.13
IUPAC NameN-[1-[(3R)-1-benzyl-3-chloro-2-oxoindol-3-yl]-2-(4-methoxyphenyl)-2-oxoethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(C(=O)C(NS(=O)(=O)c2ccc(C)cc2)[C@@]2(Cl)C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C31H27ClN2O5S/c1-21-12-18-25(19-13-21)40(37,38)33-29(28(35)23-14-16-24(39-2)17-15-23)31(32)26-10-6-7-11-27(26)34(30(31)36)20-22-8-4-3-5-9-22/h3-19,29,33H,20H2,1-2H3/t29?,31-/m1/s1
InChIKeyXVJOHJYBOOSSDJ-ZGVDRVBQSA-N
XLogP5.21
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.09
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-[(3R)-1-benzyl-3-bromo-2-oxoindol-3-yl]-2-oxo-2-phenylethyl]-4-methylbenzenesulfonamide
CID 134949211
N-[4-[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxoindol-3-yl]phenyl]sulfonylacetamide
CID 178048049
N-[(2S)-1-(4-methoxyphenyl)-3-methyl-1-oxo-3-phenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 132583319
N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide
CID 135056806
N-[(1R,2S)-1-bromo-3-(4-methoxyphenyl)-3-oxo-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 102280791
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one
CID 7281362
(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344
ethyl (2S)-2-(benzhydrylamino)-2-[(3S)-1-benzyl-3-[(4-methoxyphenyl)methoxy]-2-oxoindol-3-yl]acetate
CID 174800561
ethyl (2R)-2-(benzhydrylamino)-2-[(3S)-1-benzyl-3-[(4-methoxyphenyl)methoxy]-2-oxoindol-3-yl]acetate
CID 141451440
N-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 84912637
1-benzyl-3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)indol-2-one
CID 46845600
1-benzyl-3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxyindol-2-one
CID 2976468

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-1-benzyl-3-chloro-2-oxoindol-3-yl]-2-(4-methoxyphenyl)-2-oxoethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-[(3R)-1-benzyl-3-chloro-2-oxoindol-3-yl]-2-(4-methoxyphenyl)-2-oxoethyl]-4-methylbenzenesulfonamide (CID 102496463) is N-[1-[(3R)-1-benzyl-3-chloro-2-oxoindol-3-yl]-2-(4-methoxyphenyl)-2-oxoethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-[(3R)-1-benzyl-3-chloro-2-oxoindol-3-yl]-2-(4-methoxyphenyl)-2-oxoethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-[(3R)-1-benzyl-3-chloro-2-oxoindol-3-yl]-2-(4-methoxyphenyl)-2-oxoethyl]-4-methylbenzenesulfonamide is COc1ccc(C(=O)C(NS(=O)(=O)c2ccc(C)cc2)[C@@]2(Cl)C(=O)N(Cc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of N-[1-[(3R)-1-benzyl-3-chloro-2-oxoindol-3-yl]-2-(4-methoxyphenyl)-2-oxoethyl]-4-methylbenzenesulfonamide?
The InChIKey is XVJOHJYBOOSSDJ-ZGVDRVBQSA-N. The full InChI is InChI=1S/C31H27ClN2O5S/c1-21-12-18-25(19-13-21)40(37,38)33-29(28(35)23-14-16-24(39-2)17-15-23)31(32)26-10-6-7-11-27(26)34(30(31)36)20-22-8-4-3-5-9-22/h3-19,29,33H,20H2,1-2H3/t29?,31-/m1/s1.
What are the key properties of N-[1-[(3R)-1-benzyl-3-chloro-2-oxoindol-3-yl]-2-(4-methoxyphenyl)-2-oxoethyl]-4-methylbenzenesulfonamide?
N-[1-[(3R)-1-benzyl-3-chloro-2-oxoindol-3-yl]-2-(4-methoxyphenyl)-2-oxoethyl]-4-methylbenzenesulfonamide has a molecular weight of 575.09 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-1-benzyl-3-chloro-2-oxoindol-3-yl]-2-(4-methoxyphenyl)-2-oxoethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102496463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).