(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide

C18H18N4O3S3 — CID 92665111

IUPAC(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide
SMILESCSc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)c1
InChIInChI=1S/C18H18N4O3S3/c1-26-13-6-2-5-12(11-13)19-18(23)15-8-4-10-22(15)28(24,25)16-9-3-7-14-17(16)21-27-20-14/h2-3,5-7,9,11,15H,4,8,10H2,1H3,(H,19,23)/t15-/m0/s1
InChIKeyFSFUGWAUGUIHCR-HNNXBMFYSA-N
MW434.57 g/mol
LogP3.20
Rot. Bonds5

About (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide

(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide (PubChem CID 92665111) has the molecular formula C18H18N4O3S3 and a molecular weight of 434.57 g/mol. Its IUPAC name is (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide
PubChem CID92665111
Molecular FormulaC18H18N4O3S3
Molecular Weight434.57 g/mol
Exact Mass434.05
IUPAC Name(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide
SMILESCSc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)c1
InChIInChI=1S/C18H18N4O3S3/c1-26-13-6-2-5-12(11-13)19-18(23)15-8-4-10-22(15)28(24,25)16-9-3-7-14-17(16)21-27-20-14/h2-3,5-7,9,11,15H,4,8,10H2,1H3,(H,19,23)/t15-/m0/s1
InChIKeyFSFUGWAUGUIHCR-HNNXBMFYSA-N
XLogP3.20
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 20862294
(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-chlorophenyl)pyrrolidine-2-carboxamide
CID 92665070
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-bromo-3-methylphenyl)pyrrolidine-2-carboxamide
CID 92665061
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide
CID 92665087
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-chloro-4-methylphenyl)pyrrolidine-2-carboxamide
CID 92665106
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-chlorophenyl)pyrrolidine-2-carboxamide
CID 20862295
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate
CID 6921969
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide
CID 20862233
1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 18150594
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide
CID 124718845
(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide
CID 92665117
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 6622426

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide (CID 92665111) is (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide is CSc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)c1.
What is the InChIKey of (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is FSFUGWAUGUIHCR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N4O3S3/c1-26-13-6-2-5-12(11-13)19-18(23)15-8-4-10-22(15)28(24,25)16-9-3-7-14-17(16)21-27-20-14/h2-3,5-7,9,11,15H,4,8,10H2,1H3,(H,19,23)/t15-/m0/s1.
What are the key properties of (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide?
(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 434.57 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 92665111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).