(2R)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

C18H16N4O5S3 — CID 41397873

IUPAC(2R)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESO=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)[C@H]1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C18H16N4O5S3/c23-17(15-3-1-9-21(15)30(26,27)16-4-2-10-28-16)20-18-19-14(11-29-18)12-5-7-13(8-6-12)22(24)25/h2,4-8,10-11,15H,1,3,9H2,(H,19,20,23)/t15-/m1/s1
InChIKeyQVRHEMAUCCGGBE-OAHLLOKOSA-N
MW464.55 g/mol
LogP3.57
Rot. Bonds6

About (2R)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

(2R)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (PubChem CID 41397873) has the molecular formula C18H16N4O5S3 and a molecular weight of 464.55 g/mol. Its IUPAC name is (2R)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
PubChem CID41397873
Molecular FormulaC18H16N4O5S3
Molecular Weight464.55 g/mol
Exact Mass464.03
IUPAC Name(2R)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESO=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)[C@H]1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C18H16N4O5S3/c23-17(15-3-1-9-21(15)30(26,27)16-4-2-10-28-16)20-18-19-14(11-29-18)12-5-7-13(8-6-12)22(24)25/h2,4-8,10-11,15H,1,3,9H2,(H,19,20,23)/t15-/m1/s1
InChIKeyQVRHEMAUCCGGBE-OAHLLOKOSA-N
XLogP3.57
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.57
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

N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16830699
1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 16827331
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16830697
(2R)-N-(2-methoxy-5-nitrophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 41397946
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 16826107
N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826333
1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 16827355
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 16826109
1-(4-methylsulfanylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 16934370
(2R)-1-(benzenesulfonyl)-N-(4-phenyl-1,3-thiazol-2-yl)piperidine-2-carboxamide
CID 2318282
1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 16830878
(2R)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 124526137

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (CID 41397873) is (2R)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is O=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)[C@H]1CCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of (2R)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is QVRHEMAUCCGGBE-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H16N4O5S3/c23-17(15-3-1-9-21(15)30(26,27)16-4-2-10-28-16)20-18-19-14(11-29-18)12-5-7-13(8-6-12)22(24)25/h2,4-8,10-11,15H,1,3,9H2,(H,19,20,23)/t15-/m1/s1.
What are the key properties of (2R)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
(2R)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 464.55 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 41397873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).