N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-2-nitrobenzenesulfonamide

C31H34N4O6S — CID 66616122

IUPACN-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-2-nitrobenzenesulfonamide
SMILESCC1(C)C(=O)N(C2CCN(C(=O)C(CCc3ccccc3)NS(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c2ccccc21
InChIInChI=1S/C31H34N4O6S/c1-31(2)24-12-6-7-13-26(24)34(30(31)37)23-18-20-33(21-19-23)29(36)25(17-16-22-10-4-3-5-11-22)32-42(40,41)28-15-9-8-14-27(28)35(38)39/h3-15,23,25,32H,16-21H2,1-2H3
InChIKeyYVMIOSNKJVYQRJ-UHFFFAOYSA-N
MW590.70 g/mol
LogP4.19
Rot. Bonds9

About N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-2-nitrobenzenesulfonamide

N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-2-nitrobenzenesulfonamide (PubChem CID 66616122) has the molecular formula C31H34N4O6S and a molecular weight of 590.70 g/mol. Its IUPAC name is N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-2-nitrobenzenesulfonamide
PubChem CID66616122
Molecular FormulaC31H34N4O6S
Molecular Weight590.70 g/mol
Exact Mass590.22
IUPAC NameN-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-2-nitrobenzenesulfonamide
SMILESCC1(C)C(=O)N(C2CCN(C(=O)C(CCc3ccccc3)NS(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c2ccccc21
InChIInChI=1S/C31H34N4O6S/c1-31(2)24-12-6-7-13-26(24)34(30(31)37)23-18-20-33(21-19-23)29(36)25(17-16-22-10-4-3-5-11-22)32-42(40,41)28-15-9-8-14-27(28)35(38)39/h3-15,23,25,32H,16-21H2,1-2H3
InChIKeyYVMIOSNKJVYQRJ-UHFFFAOYSA-N
XLogP4.19
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.70
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-methyl-3-(methylamino)butanamide
CID 46913555
2-(cyclopentylamino)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]acetamide
CID 90096769
1-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-pyrrolidin-3-ylurea
CID 66616101
N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;ethanesulfonic acid
CID 175524863
N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 66616043
cis-(1S,3R)-N-[1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide
CID 66616007
cis-(1S,3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide
CID 66616028
N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-phenylbutan-2-yl]naphthalene-1-sulfonamide
CID 66997380
(3S)-N-[(2R)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-N-methylpiperidine-3-carboxamide
CID 123236192
1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide
CID 140638213
N-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxo-4-phenylbutan-2-yl]-1H-indole-4-sulfonamide
CID 58504905
N-(1-oxo-4-phenyl-1-piperidin-1-ylbutan-2-yl)naphthalene-1-sulfonamide
CID 58504910

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-2-nitrobenzenesulfonamide (CID 66616122) is N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-2-nitrobenzenesulfonamide is CC1(C)C(=O)N(C2CCN(C(=O)C(CCc3ccccc3)NS(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c2ccccc21.
What is the InChIKey of N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-2-nitrobenzenesulfonamide?
The InChIKey is YVMIOSNKJVYQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O6S/c1-31(2)24-12-6-7-13-26(24)34(30(31)37)23-18-20-33(21-19-23)29(36)25(17-16-22-10-4-3-5-11-22)32-42(40,41)28-15-9-8-14-27(28)35(38)39/h3-15,23,25,32H,16-21H2,1-2H3.
What are the key properties of N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-2-nitrobenzenesulfonamide?
N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-2-nitrobenzenesulfonamide has a molecular weight of 590.70 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 66616122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).