(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide

C19H20N4O4S2 — CID 92665087

IUPAC(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide
SMILESCCOc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1
InChIInChI=1S/C19H20N4O4S2/c1-2-27-14-10-8-13(9-11-14)20-19(24)16-6-4-12-23(16)29(25,26)17-7-3-5-15-18(17)22-28-21-15/h3,5,7-11,16H,2,4,6,12H2,1H3,(H,20,24)/t16-/m1/s1
InChIKeyIUSZYCRQMJCVHA-MRXNPFEDSA-N
MW432.53 g/mol
LogP2.88
Rot. Bonds6

About (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide

(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 92665087) has the molecular formula C19H20N4O4S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID92665087
Molecular FormulaC19H20N4O4S2
Molecular Weight432.53 g/mol
Exact Mass432.09
IUPAC Name(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide
SMILESCCOc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1
InChIInChI=1S/C19H20N4O4S2/c1-2-27-14-10-8-13(9-11-14)20-19(24)16-6-4-12-23(16)29(25,26)17-7-3-5-15-18(17)22-28-21-15/h3,5,7-11,16H,2,4,6,12H2,1H3,(H,20,24)/t16-/m1/s1
InChIKeyIUSZYCRQMJCVHA-MRXNPFEDSA-N
XLogP2.88
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.88
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
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-bromo-3-methylphenyl)pyrrolidine-2-carboxamide
CID 92665061
(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 92665111
(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-chlorophenyl)pyrrolidine-2-carboxamide
CID 92665070
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide
CID 20862233
ethyl 2-[2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 20862275
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
ethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 92665080
[2-(4-acetamidoanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate
CID 23791142
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-chloro-4-methylphenyl)pyrrolidine-2-carboxamide
CID 92665106
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide
CID 124718845

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide (CID 92665087) is (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide is CCOc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1.
What is the InChIKey of (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is IUSZYCRQMJCVHA-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20N4O4S2/c1-2-27-14-10-8-13(9-11-14)20-19(24)16-6-4-12-23(16)29(25,26)17-7-3-5-15-18(17)22-28-21-15/h3,5,7-11,16H,2,4,6,12H2,1H3,(H,20,24)/t16-/m1/s1.
What are the key properties of (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide?
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 432.53 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 92665087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).