1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide

C20H23N3O8S — CID 108789867

IUPAC1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C1CCCN1S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H23N3O8S/c1-29-17-8-6-13(23(25)26)11-15(17)21-20(24)16-5-4-10-22(16)32(27,28)14-7-9-18(30-2)19(12-14)31-3/h6-9,11-12,16H,4-5,10H2,1-3H3,(H,21,24)
InChIKeySCSZQJVXZFXFHV-UHFFFAOYSA-N
MW465.48 g/mol
LogP2.41
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide

1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide (PubChem CID 108789867) has the molecular formula C20H23N3O8S and a molecular weight of 465.48 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide
PubChem CID108789867
Molecular FormulaC20H23N3O8S
Molecular Weight465.48 g/mol
Exact Mass465.12
IUPAC Name1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C1CCCN1S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H23N3O8S/c1-29-17-8-6-13(23(25)26)11-15(17)21-20(24)16-5-4-10-22(16)32(27,28)14-7-9-18(30-2)19(12-14)31-3/h6-9,11-12,16H,4-5,10H2,1-3H3,(H,21,24)
InChIKeySCSZQJVXZFXFHV-UHFFFAOYSA-N
XLogP2.41
TPSA137.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-4-nitrophenyl)pyrrolidine-2-carboxamide
CID 108745181
(2R)-N-(2-methoxy-5-nitrophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 41397946
1-(3,4-dimethoxyphenyl)sulfonyl-N-(4-methoxy-3-nitrophenyl)pyrrolidine-2-carboxamide
CID 108789861
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide
CID 18846703
(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide
CID 92665117
N-(2,5-difluorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 108802633
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-hydroxy-5-methylphenyl)pyrrolidine-2-carboxamide
CID 108802649
N-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 18846716
(3R)-N-(2-methoxy-5-nitrophenyl)-1-methylpiperidine-3-carboxamide
CID 99970147
(2R)-1-(4-bromophenyl)sulfonyl-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
CID 42090206
1-(4-bromophenyl)sulfonyl-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
CID 42935531
N-(4-anilinophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 108789803

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide (CID 108789867) is 1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCCN1S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide?
The InChIKey is SCSZQJVXZFXFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O8S/c1-29-17-8-6-13(23(25)26)11-15(17)21-20(24)16-5-4-10-22(16)32(27,28)14-7-9-18(30-2)19(12-14)31-3/h6-9,11-12,16H,4-5,10H2,1-3H3,(H,21,24).
What are the key properties of 1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide?
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide has a molecular weight of 465.48 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 108789867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).