4-chloro-N-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide

C24H35ClN4O6S — CID 4551413

IUPAC4-chloro-N-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide
SMILESCCC(C)C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCN(C(=O)CCC2CCCC2)CC1
InChIInChI=1S/C24H35ClN4O6S/c1-3-17(2)23(26-36(34,35)19-9-10-20(25)21(16-19)29(32)33)24(31)28-14-12-27(13-15-28)22(30)11-8-18-6-4-5-7-18/h9-10,16-18,23,26H,3-8,11-15H2,1-2H3
InChIKeyDUWIIKBSUMZVEP-UHFFFAOYSA-N
MW543.09 g/mol
LogP3.58
Rot. Bonds10

About 4-chloro-N-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide

4-chloro-N-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide (PubChem CID 4551413) has the molecular formula C24H35ClN4O6S and a molecular weight of 543.09 g/mol. Its IUPAC name is 4-chloro-N-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide
PubChem CID4551413
Molecular FormulaC24H35ClN4O6S
Molecular Weight543.09 g/mol
Exact Mass542.20
IUPAC Name4-chloro-N-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide
SMILESCCC(C)C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCN(C(=O)CCC2CCCC2)CC1
InChIInChI=1S/C24H35ClN4O6S/c1-3-17(2)23(26-36(34,35)19-9-10-20(25)21(16-19)29(32)33)24(31)28-14-12-27(13-15-28)22(30)11-8-18-6-4-5-7-18/h9-10,16-18,23,26H,3-8,11-15H2,1-2H3
InChIKeyDUWIIKBSUMZVEP-UHFFFAOYSA-N
XLogP3.58
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.09
LogP ≤ 53.58
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

4-chloro-N-[1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide
CID 3989037
3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 9277284
N-butan-2-yl-4-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55915941
ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 61499300
N-[4-[[(2S)-1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]acetamide
CID 55955686
4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]benzenesulfonamide
CID 41255102
3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-nitrobenzenesulfonamide
CID 86949455
4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
CID 113498887
5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid
CID 5120365
N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-4-nitrobenzenesulfonamide
CID 42704041
4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 43089665
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43397585

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide (CID 4551413) is 4-chloro-N-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide is CCC(C)C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCN(C(=O)CCC2CCCC2)CC1.
What is the InChIKey of 4-chloro-N-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide?
The InChIKey is DUWIIKBSUMZVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN4O6S/c1-3-17(2)23(26-36(34,35)19-9-10-20(25)21(16-19)29(32)33)24(31)28-14-12-27(13-15-28)22(30)11-8-18-6-4-5-7-18/h9-10,16-18,23,26H,3-8,11-15H2,1-2H3.
What are the key properties of 4-chloro-N-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide?
4-chloro-N-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide has a molecular weight of 543.09 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4551413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).