1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

C21H20N4O5S2 — CID 16827331

IUPAC1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1
InChIInChI=1S/C21H20N4O5S2/c1-14-4-10-17(11-5-14)32(29,30)24-12-2-3-19(24)20(26)23-21-22-18(13-31-21)15-6-8-16(9-7-15)25(27)28/h4-11,13,19H,2-3,12H2,1H3,(H,22,23,26)
InChIKeyCMJZYDZVXNZWHA-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.82
Rot. Bonds6

About 1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 16827331) has the molecular formula C21H20N4O5S2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID16827331
Molecular FormulaC21H20N4O5S2
Molecular Weight472.55 g/mol
Exact Mass472.09
IUPAC Name1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1
InChIInChI=1S/C21H20N4O5S2/c1-14-4-10-17(11-5-14)32(29,30)24-12-2-3-19(24)20(26)23-21-22-18(13-31-21)15-6-8-16(9-7-15)25(27)28/h4-11,13,19H,2-3,12H2,1H3,(H,22,23,26)
InChIKeyCMJZYDZVXNZWHA-UHFFFAOYSA-N
XLogP3.82
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-methylphenyl)sulfonyl-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 16827355
(2R)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 41397873
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16830699
(2R)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 124526137
(2R)-1-(benzenesulfonyl)-N-(4-phenyl-1,3-thiazol-2-yl)piperidine-2-carboxamide
CID 2318282
1-(4-methylsulfanylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 16934370
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827444
(2R)-1-(4-cyanophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
CID 53488280
1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
CID 16826619
ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 40850830
1-(4-chlorophenyl)sulfonyl-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 16827761
(2R)-1-[4-(aminomethyl)phenyl]sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
CID 166554689

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (CID 16827331) is 1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is CMJZYDZVXNZWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S2/c1-14-4-10-17(11-5-14)32(29,30)24-12-2-3-19(24)20(26)23-21-22-18(13-31-21)15-6-8-16(9-7-15)25(27)28/h4-11,13,19H,2-3,12H2,1H3,(H,22,23,26).
What are the key properties of 1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 16827331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).