(3S)-1-[3-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]propyl]piperidine-3-carboxamide

C22H35N5O5S — CID 52521120

IUPAC(3S)-1-[3-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]propyl]piperidine-3-carboxamide
SMILESCC1CCC(NS(=O)(=O)c2ccc(NCCCN3CCC[C@H](C(N)=O)C3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H35N5O5S/c1-16-5-7-18(8-6-16)25-33(31,32)19-9-10-20(21(14-19)27(29)30)24-11-3-13-26-12-2-4-17(15-26)22(23)28/h9-10,14,16-18,24-25H,2-8,11-13,15H2,1H3,(H2,23,28)/t16?,17-,18?/m0/s1
InChIKeyMNTYLLFSEWAHFV-ADKAHSJRSA-N
MW481.62 g/mol
LogP2.45
Rot. Bonds10

About (3S)-1-[3-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]propyl]piperidine-3-carboxamide

(3S)-1-[3-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]propyl]piperidine-3-carboxamide (PubChem CID 52521120) has the molecular formula C22H35N5O5S and a molecular weight of 481.62 g/mol. Its IUPAC name is (3S)-1-[3-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[3-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]propyl]piperidine-3-carboxamide
PubChem CID52521120
Molecular FormulaC22H35N5O5S
Molecular Weight481.62 g/mol
Exact Mass481.24
IUPAC Name(3S)-1-[3-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]propyl]piperidine-3-carboxamide
SMILESCC1CCC(NS(=O)(=O)c2ccc(NCCCN3CCC[C@H](C(N)=O)C3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H35N5O5S/c1-16-5-7-18(8-6-16)25-33(31,32)19-9-10-20(21(14-19)27(29)30)24-11-3-13-26-12-2-4-17(15-26)22(23)28/h9-10,14,16-18,24-25H,2-8,11-13,15H2,1H3,(H2,23,28)/t16?,17-,18?/m0/s1
InChIKeyMNTYLLFSEWAHFV-ADKAHSJRSA-N
XLogP2.45
TPSA147.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-1-[3-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]propyl]piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]ethyl]acetamide
CID 9184023
4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 75450299
4-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 24623806
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 9311262
4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 25343713
5-(cyclopropylsulfamoyl)-2-methyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzamide
CID 51948398
4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 60666961
2-(butylamino)-5-(cyclopropylsulfamoyl)benzoic acid
CID 99982792
(3S)-1-[3-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidine-3-carboxamide
CID 95155929
1-[3-(methylamino)propyl]piperidine-3-carboxamide
CID 61386237
N-(4-methylcyclohexyl)-3-nitro-4-(1-oxo-1,4-thiazinan-4-yl)benzenesulfonamide
CID 56539534
4-hydrazinyl-N-(3-methylcyclobutyl)-3-nitrobenzenesulfonamide
CID 113467300

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]propyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[3-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]propyl]piperidine-3-carboxamide (CID 52521120) is (3S)-1-[3-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[3-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]propyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[3-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]propyl]piperidine-3-carboxamide is CC1CCC(NS(=O)(=O)c2ccc(NCCCN3CCC[C@H](C(N)=O)C3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of (3S)-1-[3-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]propyl]piperidine-3-carboxamide?
The InChIKey is MNTYLLFSEWAHFV-ADKAHSJRSA-N. The full InChI is InChI=1S/C22H35N5O5S/c1-16-5-7-18(8-6-16)25-33(31,32)19-9-10-20(21(14-19)27(29)30)24-11-3-13-26-12-2-4-17(15-26)22(23)28/h9-10,14,16-18,24-25H,2-8,11-13,15H2,1H3,(H2,23,28)/t16?,17-,18?/m0/s1.
What are the key properties of (3S)-1-[3-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]propyl]piperidine-3-carboxamide?
(3S)-1-[3-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]propyl]piperidine-3-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 2.45, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 52521120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).