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

C20H21N3O3S3 — CID 16827451

IUPAC1-(4-methylphenyl)sulfonyl-N-[3-(4-methyl-1,3-thiazol-2-yl)thiophen-2-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2sccc2-c2nc(C)cs2)cc1
InChIInChI=1S/C20H21N3O3S3/c1-13-5-7-15(8-6-13)29(25,26)23-10-3-4-17(23)18(24)22-20-16(9-11-27-20)19-21-14(2)12-28-19/h5-9,11-12,17H,3-4,10H2,1-2H3,(H,22,24)
InChIKeyYBEYQCRPGUJWJD-UHFFFAOYSA-N
MW447.61 g/mol
LogP4.28
Rot. Bonds5

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

1-(4-methylphenyl)sulfonyl-N-[3-(4-methyl-1,3-thiazol-2-yl)thiophen-2-yl]pyrrolidine-2-carboxamide (PubChem CID 16827451) has the molecular formula C20H21N3O3S3 and a molecular weight of 447.61 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-[3-(4-methyl-1,3-thiazol-2-yl)thiophen-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-N-[3-(4-methyl-1,3-thiazol-2-yl)thiophen-2-yl]pyrrolidine-2-carboxamide
PubChem CID16827451
Molecular FormulaC20H21N3O3S3
Molecular Weight447.61 g/mol
Exact Mass447.07
IUPAC Name1-(4-methylphenyl)sulfonyl-N-[3-(4-methyl-1,3-thiazol-2-yl)thiophen-2-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2sccc2-c2nc(C)cs2)cc1
InChIInChI=1S/C20H21N3O3S3/c1-13-5-7-15(8-6-13)29(25,26)23-10-3-4-17(23)18(24)22-20-16(9-11-27-20)19-21-14(2)12-28-19/h5-9,11-12,17H,3-4,10H2,1-2H3,(H,22,24)
InChIKeyYBEYQCRPGUJWJD-UHFFFAOYSA-N
XLogP4.28
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 40850830
(2S)-1-(4-methylphenyl)sulfonyl-N-(6-methyl-2-pyridinyl)piperidine-2-carboxamide
CID 25381432
1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 16827882
1-(4-methylphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 2948520
1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 16827331
(2S)-1-(4-methylphenyl)sulfonyl-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 39189814
(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-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8701358
(2S)-1-(4-methylphenyl)sulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 56558184
1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 16827355
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827444

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[3-(4-methyl-1,3-thiazol-2-yl)thiophen-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[3-(4-methyl-1,3-thiazol-2-yl)thiophen-2-yl]pyrrolidine-2-carboxamide (CID 16827451) is 1-(4-methylphenyl)sulfonyl-N-[3-(4-methyl-1,3-thiazol-2-yl)thiophen-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N-[3-(4-methyl-1,3-thiazol-2-yl)thiophen-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-[3-(4-methyl-1,3-thiazol-2-yl)thiophen-2-yl]pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2sccc2-c2nc(C)cs2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N-[3-(4-methyl-1,3-thiazol-2-yl)thiophen-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is YBEYQCRPGUJWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S3/c1-13-5-7-15(8-6-13)29(25,26)23-10-3-4-17(23)18(24)22-20-16(9-11-27-20)19-21-14(2)12-28-19/h5-9,11-12,17H,3-4,10H2,1-2H3,(H,22,24).
What are the key properties of 1-(4-methylphenyl)sulfonyl-N-[3-(4-methyl-1,3-thiazol-2-yl)thiophen-2-yl]pyrrolidine-2-carboxamide?
1-(4-methylphenyl)sulfonyl-N-[3-(4-methyl-1,3-thiazol-2-yl)thiophen-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 447.61 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-N-[3-(4-methyl-1,3-thiazol-2-yl)thiophen-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 16827451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).