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

C18H18ClN3O5S — CID 132667301

IUPAC1-(4-chlorophenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide
SMILESCc1c(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClN3O5S/c1-12-15(4-2-5-16(12)22(24)25)20-18(23)17-6-3-11-21(17)28(26,27)14-9-7-13(19)8-10-14/h2,4-5,7-10,17H,3,6,11H2,1H3,(H,20,23)
InChIKeyLBJBWLAKSVEJDV-UHFFFAOYSA-N
MW423.88 g/mol
LogP3.35
Rot. Bonds5

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

1-(4-chlorophenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide (PubChem CID 132667301) has the molecular formula C18H18ClN3O5S and a molecular weight of 423.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide
PubChem CID132667301
Molecular FormulaC18H18ClN3O5S
Molecular Weight423.88 g/mol
Exact Mass423.07
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide
SMILESCc1c(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClN3O5S/c1-12-15(4-2-5-16(12)22(24)25)20-18(23)17-6-3-11-21(17)28(26,27)14-9-7-13(19)8-10-14/h2,4-5,7-10,17H,3,6,11H2,1H3,(H,20,23)
InChIKeyLBJBWLAKSVEJDV-UHFFFAOYSA-N
XLogP3.35
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 53.35
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'}

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Related Compounds

(2R)-1-(4-chlorophenyl)sulfonyl-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide
CID 1143211
(2S)-N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40972131
1-(4-chlorophenyl)sulfonyl-N-(2-methylphenyl)piperidine-2-carboxamide
CID 50762317
1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-2-nitrophenyl)pyrrolidine-2-carboxamide
CID 16925178
(2R)-N-(3-chloro-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 51684558
1-(4-chlorophenyl)sulfonyl-N-(2-ethylphenyl)pyrrolidine-2-carboxamide
CID 84834429
1-[(4-chlorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 43924792
1-(benzenesulfonyl)-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide
CID 43926596
(2S)-N-(3-acetamido-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 24673596
(2R)-N-(5-chloro-2-hydroxyphenyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 8795140
(3R)-1-ethylsulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 125145391
(2S)-1-(4-chlorophenyl)sulfonyl-N-(2,4-dimethylphenyl)piperidine-2-carboxamide
CID 92887697

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide (CID 132667301) is 1-(4-chlorophenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide is Cc1c(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide?
The InChIKey is LBJBWLAKSVEJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O5S/c1-12-15(4-2-5-16(12)22(24)25)20-18(23)17-6-3-11-21(17)28(26,27)14-9-7-13(19)8-10-14/h2,4-5,7-10,17H,3,6,11H2,1H3,(H,20,23).
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide has a molecular weight of 423.88 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 132667301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).