1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide

C19H21N5O5S3 — CID 20862287

IUPAC1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1
InChIInChI=1S/C19H21N5O5S3/c20-31(26,27)14-8-6-13(7-9-14)10-11-21-19(25)16-4-2-12-24(16)32(28,29)17-5-1-3-15-18(17)23-30-22-15/h1,3,5-9,16H,2,4,10-12H2,(H,21,25)(H2,20,26,27)
InChIKeyCKRNBVBVPXSZRA-UHFFFAOYSA-N
MW495.61 g/mol
LogP0.85
Rot. Bonds7

About 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 20862287) has the molecular formula C19H21N5O5S3 and a molecular weight of 495.61 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID20862287
Molecular FormulaC19H21N5O5S3
Molecular Weight495.61 g/mol
Exact Mass495.07
IUPAC Name1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1
InChIInChI=1S/C19H21N5O5S3/c20-31(26,27)14-8-6-13(7-9-14)10-11-21-19(25)16-4-2-12-24(16)32(28,29)17-5-1-3-15-18(17)23-30-22-15/h1,3,5-9,16H,2,4,10-12H2,(H,21,25)(H2,20,26,27)
InChIKeyCKRNBVBVPXSZRA-UHFFFAOYSA-N
XLogP0.85
TPSA152.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 6622426
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate
CID 6921969
(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2-carboxamide
CID 95042313
(2S)-1-(4-fluorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 26644505
(2S)-1-(4-methylphenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24537150
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide
CID 20862233
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036389
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide
CID 124718845
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-chlorophenyl)pyrrolidine-2-carboxamide
CID 20862295
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
(2S)-N-[2-(4-sulfamoylphenyl)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 9465319

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide (CID 20862287) is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide is NS(=O)(=O)c1ccc(CCNC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is CKRNBVBVPXSZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5S3/c20-31(26,27)14-8-6-13(7-9-14)10-11-21-19(25)16-4-2-12-24(16)32(28,29)17-5-1-3-15-18(17)23-30-22-15/h1,3,5-9,16H,2,4,10-12H2,(H,21,25)(H2,20,26,27).
What are the key properties of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide?
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 495.61 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 20862287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).