N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide

C20H19N5O6S2 — CID 42662418

IUPACN-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOc1cccc(-c2nnc(NC(=O)C3CCCN3S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)c1
InChIInChI=1S/C20H19N5O6S2/c1-31-15-5-2-4-13(12-15)19-22-23-20(32-19)21-18(26)17-6-3-11-24(17)33(29,30)16-9-7-14(8-10-16)25(27)28/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H,21,23,26)
InChIKeyAYRQIIKTDIVTMB-UHFFFAOYSA-N
MW489.54 g/mol
LogP2.91
Rot. Bonds7

About N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide

N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 42662418) has the molecular formula C20H19N5O6S2 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID42662418
Molecular FormulaC20H19N5O6S2
Molecular Weight489.54 g/mol
Exact Mass489.08
IUPAC NameN-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOc1cccc(-c2nnc(NC(=O)C3CCCN3S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)c1
InChIInChI=1S/C20H19N5O6S2/c1-31-15-5-2-4-13(12-15)19-22-23-20(32-19)21-18(26)17-6-3-11-24(17)33(29,30)16-9-7-14(8-10-16)25(27)28/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H,21,23,26)
InChIKeyAYRQIIKTDIVTMB-UHFFFAOYSA-N
XLogP2.91
TPSA144.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-methoxyphenyl)sulfonyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 2319678
(2S)-1-(4-chlorophenyl)sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 93046580
(2R)-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 98421946
1-N-(2,6-dimethylphenyl)-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42758134
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 42757892
1-(3,4-dichlorobenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 42662254
(2R)-N-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40894588
(2R)-1-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 1468399
(2R)-1-(3-methoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 7412166
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide
CID 108789867
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-4-nitrophenyl)pyrrolidine-2-carboxamide
CID 108745181
(2S)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 93100814

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide (CID 42662418) is N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide is COc1cccc(-c2nnc(NC(=O)C3CCCN3S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)c1.
What is the InChIKey of N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is AYRQIIKTDIVTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O6S2/c1-31-15-5-2-4-13(12-15)19-22-23-20(32-19)21-18(26)17-6-3-11-24(17)33(29,30)16-9-7-14(8-10-16)25(27)28/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H,21,23,26).
What are the key properties of N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide?
N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 489.54 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 42662418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).