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

C19H18N4O5S3 — CID 16827355

IUPAC1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc(-c3cc([N+](=O)[O-])cs3)cs2)cc1
InChIInChI=1S/C19H18N4O5S3/c1-12-4-6-14(7-5-12)31(27,28)22-8-2-3-16(22)18(24)21-19-20-15(11-30-19)17-9-13(10-29-17)23(25)26/h4-7,9-11,16H,2-3,8H2,1H3,(H,20,21,24)
InChIKeyMNGQRYDIHISYDM-UHFFFAOYSA-N
MW478.58 g/mol
LogP3.88
Rot. Bonds6

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

1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 16827355) has the molecular formula C19H18N4O5S3 and a molecular weight of 478.58 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID16827355
Molecular FormulaC19H18N4O5S3
Molecular Weight478.58 g/mol
Exact Mass478.04
IUPAC Name1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc(-c3cc([N+](=O)[O-])cs3)cs2)cc1
InChIInChI=1S/C19H18N4O5S3/c1-12-4-6-14(7-5-12)31(27,28)22-8-2-3-16(22)18(24)21-19-20-15(11-30-19)17-9-13(10-29-17)23(25)26/h4-7,9-11,16H,2-3,8H2,1H3,(H,20,21,24)
InChIKeyMNGQRYDIHISYDM-UHFFFAOYSA-N
XLogP3.88
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.88
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-(4-methylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 16827331
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827444
N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4071488
1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide
CID 16924892
(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
ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 40850830
(2S)-1-(4-methylphenyl)sulfonyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 46680103
(2R)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 124526137
1-(4-chlorophenyl)sulfonyl-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 16827761
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
1-(4-methylphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 2948520

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (CID 16827355) is 1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc(-c3cc([N+](=O)[O-])cs3)cs2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is MNGQRYDIHISYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S3/c1-12-4-6-14(7-5-12)31(27,28)22-8-2-3-16(22)18(24)21-19-20-15(11-30-19)17-9-13(10-29-17)23(25)26/h4-7,9-11,16H,2-3,8H2,1H3,(H,20,21,24).
What are the key properties of 1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 478.58 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 16827355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).