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

C23H33ClN4O6S — CID 3989037

IUPAC4-chloro-N-[1-[4-(cyclohexanecarbonyl)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)C2CCCCC2)CC1
InChIInChI=1S/C23H33ClN4O6S/c1-3-16(2)21(25-35(33,34)18-9-10-19(24)20(15-18)28(31)32)23(30)27-13-11-26(12-14-27)22(29)17-7-5-4-6-8-17/h9-10,15-17,21,25H,3-8,11-14H2,1-2H3
InChIKeyZWBCJJNWBRBLNT-UHFFFAOYSA-N
MW529.06 g/mol
LogP3.19
Rot. Bonds8

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

4-chloro-N-[1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide (PubChem CID 3989037) has the molecular formula C23H33ClN4O6S and a molecular weight of 529.06 g/mol. Its IUPAC name is 4-chloro-N-[1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide
PubChem CID3989037
Molecular FormulaC23H33ClN4O6S
Molecular Weight529.06 g/mol
Exact Mass528.18
IUPAC Name4-chloro-N-[1-[4-(cyclohexanecarbonyl)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)C2CCCCC2)CC1
InChIInChI=1S/C23H33ClN4O6S/c1-3-16(2)21(25-35(33,34)18-9-10-19(24)20(15-18)28(31)32)23(30)27-13-11-26(12-14-27)22(29)17-7-5-4-6-8-17/h9-10,15-17,21,25H,3-8,11-14H2,1-2H3
InChIKeyZWBCJJNWBRBLNT-UHFFFAOYSA-N
XLogP3.19
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.06
LogP ≤ 53.19
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

4-chloro-N-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide
CID 4551413
1-[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 40872404
4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]benzenesulfonamide
CID 41255102
ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 61499300
3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-nitrobenzenesulfonamide
CID 86949455
4-chloro-N-[(2S)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 56511808
4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
CID 113498887
3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide
CID 110349136
5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid
CID 5120365
4-chloro-3-nitro-N-piperidin-1-ylbenzenesulfonamide
CID 83014231
(2S,3S)-3-methyl-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 40872638
4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 43089665

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide (CID 3989037) is 4-chloro-N-[1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-[4-(cyclohexanecarbonyl)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)C2CCCCC2)CC1.
What is the InChIKey of 4-chloro-N-[1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide?
The InChIKey is ZWBCJJNWBRBLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN4O6S/c1-3-16(2)21(25-35(33,34)18-9-10-19(24)20(15-18)28(31)32)23(30)27-13-11-26(12-14-27)22(29)17-7-5-4-6-8-17/h9-10,15-17,21,25H,3-8,11-14H2,1-2H3.
What are the key properties of 4-chloro-N-[1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide?
4-chloro-N-[1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide has a molecular weight of 529.06 g/mol, XLogP of 3.19, 8 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-(cyclohexanecarbonyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3989037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).