1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide

C18H19N3O5S — CID 16924892

IUPAC1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N3O5S/c1-13-7-9-16(10-8-13)27(25,26)20-11-3-6-17(20)18(22)19-14-4-2-5-15(12-14)21(23)24/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H,19,22)
InChIKeyUHYAATAZUVZURR-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.70
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide

1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide (PubChem CID 16924892) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide
PubChem CID16924892
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N3O5S/c1-13-7-9-16(10-8-13)27(25,26)20-11-3-6-17(20)18(22)19-14-4-2-5-15(12-14)21(23)24/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H,19,22)
InChIKeyUHYAATAZUVZURR-UHFFFAOYSA-N
XLogP2.70
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-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-(3-acetylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827874
(2R)-N-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40894588
2-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47007269
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
(2S)-N-(3-chlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8760667
N-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxamide
CID 42949023
(2S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 55940289
1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 16827882
(2S)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 41181462
1-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 15944827
(2R)-N-(4-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8701358
(2S)-N-(1,3-dioxoisoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40894563

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide (CID 16924892) is 1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide?
The InChIKey is UHYAATAZUVZURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-13-7-9-16(10-8-13)27(25,26)20-11-3-6-17(20)18(22)19-14-4-2-5-15(12-14)21(23)24/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H,19,22).
What are the key properties of 1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide?
1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide has a molecular weight of 389.43 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16924892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).