N-[2-(4-methylanilino)-5-nitrophenyl]sulfonylpiperidine-1-carboxamide

C19H22N4O5S — CID 11647396

IUPACN-[2-(4-methylanilino)-5-nitrophenyl]sulfonylpiperidine-1-carboxamide
SMILESCc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H22N4O5S/c1-14-5-7-15(8-6-14)20-17-10-9-16(23(25)26)13-18(17)29(27,28)21-19(24)22-11-3-2-4-12-22/h5-10,13,20H,2-4,11-12H2,1H3,(H,21,24)
InChIKeyZRZPADJCBAXTCO-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.53
Rot. Bonds5

About N-[2-(4-methylanilino)-5-nitrophenyl]sulfonylpiperidine-1-carboxamide

N-[2-(4-methylanilino)-5-nitrophenyl]sulfonylpiperidine-1-carboxamide (PubChem CID 11647396) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[2-(4-methylanilino)-5-nitrophenyl]sulfonylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylanilino)-5-nitrophenyl]sulfonylpiperidine-1-carboxamide
PubChem CID11647396
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC NameN-[2-(4-methylanilino)-5-nitrophenyl]sulfonylpiperidine-1-carboxamide
SMILESCc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H22N4O5S/c1-14-5-7-15(8-6-14)20-17-10-9-16(23(25)26)13-18(17)29(27,28)21-19(24)22-11-3-2-4-12-22/h5-10,13,20H,2-4,11-12H2,1H3,(H,21,24)
InChIKeyZRZPADJCBAXTCO-UHFFFAOYSA-N
XLogP3.53
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
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'}

Analyze N-[2-(4-methylanilino)-5-nitrophenyl]sulfonylpiperidine-1-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

Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-
CID 5312142
N-n-hexyl-N''-[2-(cyclohexylamino)-5-nitrobenzenesulfonyl]urea
CID 11604299
N-n-pentyl-N''-[2-(3-methyl-4-bromophenylamino)-5-nitrobenzenesulfonyl]urea
CID 11656254
N-tert-butyl-N''-[2-(2,6-dimethylphenylamino)-5-nitrobenzenesulfonyl]urea
CID 11661725
N-n-pentyl-N''-[2-(3, 5-dimethylphenylamino)-5-nitrobenzenesulfonyl]urea
CID 11662021
BM-567
CID 9866368
BM-613
CID 11676121
(E)-N-[3-(diethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 7760005
N-n-pentyl-N''-[2-(3-methylphenylamino)-5-nitrobenzenesulfonyl]urea
CID 11510008
N-n-pentyl-N''-[2-(2, 6-dimethylphenylamino)-5-nitrobenzenesulfonyl]urea
CID 11568248
N-benzyl-N''-[2-(4-methylphenylamino)-5-nitrobenzenesulfonyl]urea
CID 11568384
N-n-heptyl-N''-[2-(cyclohexylamino)-5-nitrobenzenesulfonyl]urea
CID 11697902

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylanilino)-5-nitrophenyl]sulfonylpiperidine-1-carboxamide?
The IUPAC name of N-[2-(4-methylanilino)-5-nitrophenyl]sulfonylpiperidine-1-carboxamide (CID 11647396) is N-[2-(4-methylanilino)-5-nitrophenyl]sulfonylpiperidine-1-carboxamide.
What is the SMILES notation for N-[2-(4-methylanilino)-5-nitrophenyl]sulfonylpiperidine-1-carboxamide?
The canonical SMILES for N-[2-(4-methylanilino)-5-nitrophenyl]sulfonylpiperidine-1-carboxamide is Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)N2CCCCC2)cc1.
What is the InChIKey of N-[2-(4-methylanilino)-5-nitrophenyl]sulfonylpiperidine-1-carboxamide?
The InChIKey is ZRZPADJCBAXTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-14-5-7-15(8-6-14)20-17-10-9-16(23(25)26)13-18(17)29(27,28)21-19(24)22-11-3-2-4-12-22/h5-10,13,20H,2-4,11-12H2,1H3,(H,21,24).
What are the key properties of N-[2-(4-methylanilino)-5-nitrophenyl]sulfonylpiperidine-1-carboxamide?
N-[2-(4-methylanilino)-5-nitrophenyl]sulfonylpiperidine-1-carboxamide has a molecular weight of 418.48 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylanilino)-5-nitrophenyl]sulfonylpiperidine-1-carboxamide is sourced from PubChem (CID 11647396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).