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

C18H18ClN3O6S — CID 16925178

IUPAC1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-2-nitrophenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O6S/c1-28-13-6-9-15(17(11-13)22(24)25)20-18(23)16-3-2-10-21(16)29(26,27)14-7-4-12(19)5-8-14/h4-9,11,16H,2-3,10H2,1H3,(H,20,23)
InChIKeySFSGPZSECHOGSS-UHFFFAOYSA-N
MW439.88 g/mol
LogP3.05
Rot. Bonds6

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

1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-2-nitrophenyl)pyrrolidine-2-carboxamide (PubChem CID 16925178) has the molecular formula C18H18ClN3O6S and a molecular weight of 439.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-2-nitrophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-2-nitrophenyl)pyrrolidine-2-carboxamide
PubChem CID16925178
Molecular FormulaC18H18ClN3O6S
Molecular Weight439.88 g/mol
Exact Mass439.06
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-2-nitrophenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O6S/c1-28-13-6-9-15(17(11-13)22(24)25)20-18(23)16-3-2-10-21(16)29(26,27)14-7-4-12(19)5-8-14/h4-9,11,16H,2-3,10H2,1H3,(H,20,23)
InChIKeySFSGPZSECHOGSS-UHFFFAOYSA-N
XLogP3.05
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 53.05
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

(2S)-N-(5-chloro-2-methylphenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 8927392
1-(4-chlorophenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide
CID 132667301
(2R)-N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1468405
(2S)-1-(4-chlorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 26857146
(2R)-N-(2,4-dichlorophenyl)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30127843
(2S)-N-(3,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 26736936
1-(4-chlorophenyl)sulfonyl-N-(2,4-difluorophenyl)pyrrolidine-2-carboxamide
CID 16925163
(2S)-1-(4-chlorophenyl)sulfonyl-N-(2,4-difluorophenyl)pyrrolidine-2-carboxamide
CID 8779936
(2R)-N-(5-chloro-2-hydroxyphenyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 8795140
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 1468641
(2S)-N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2311229
(2R)-N-(5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1468417

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-2-nitrophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-2-nitrophenyl)pyrrolidine-2-carboxamide (CID 16925178) is 1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-2-nitrophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-2-nitrophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-2-nitrophenyl)pyrrolidine-2-carboxamide is COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-2-nitrophenyl)pyrrolidine-2-carboxamide?
The InChIKey is SFSGPZSECHOGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O6S/c1-28-13-6-9-15(17(11-13)22(24)25)20-18(23)16-3-2-10-21(16)29(26,27)14-7-4-12(19)5-8-14/h4-9,11,16H,2-3,10H2,1H3,(H,20,23).
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-2-nitrophenyl)pyrrolidine-2-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-2-nitrophenyl)pyrrolidine-2-carboxamide has a molecular weight of 439.88 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-2-nitrophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16925178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).