1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methoxyphenyl)-N-methylpyrrolidine-2-carboxamide

C19H20N4O4S2 — CID 20862304

IUPAC1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methoxyphenyl)-N-methylpyrrolidine-2-carboxamide
SMILESCOc1ccc(N(C)C(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1
InChIInChI=1S/C19H20N4O4S2/c1-22(13-8-10-14(27-2)11-9-13)19(24)16-6-4-12-23(16)29(25,26)17-7-3-5-15-18(17)21-28-20-15/h3,5,7-11,16H,4,6,12H2,1-2H3
InChIKeyCSSADNGLQFHWFP-UHFFFAOYSA-N
MW432.53 g/mol
LogP2.52
Rot. Bonds5

About 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methoxyphenyl)-N-methylpyrrolidine-2-carboxamide

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methoxyphenyl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 20862304) has the molecular formula C19H20N4O4S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methoxyphenyl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methoxyphenyl)-N-methylpyrrolidine-2-carboxamide
PubChem CID20862304
Molecular FormulaC19H20N4O4S2
Molecular Weight432.53 g/mol
Exact Mass432.09
IUPAC Name1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methoxyphenyl)-N-methylpyrrolidine-2-carboxamide
SMILESCOc1ccc(N(C)C(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1
InChIInChI=1S/C19H20N4O4S2/c1-22(13-8-10-14(27-2)11-9-13)19(24)16-6-4-12-23(16)29(25,26)17-7-3-5-15-18(17)21-28-20-15/h3,5,7-11,16H,4,6,12H2,1-2H3
InChIKeyCSSADNGLQFHWFP-UHFFFAOYSA-N
XLogP2.52
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methoxyphenyl)-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methoxyphenyl)-N-methylpyrrolidine-2-carboxamide (CID 20862304) is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methoxyphenyl)-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methoxyphenyl)-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methoxyphenyl)-N-methylpyrrolidine-2-carboxamide is COc1ccc(N(C)C(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methoxyphenyl)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is CSSADNGLQFHWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S2/c1-22(13-8-10-14(27-2)11-9-13)19(24)16-6-4-12-23(16)29(25,26)17-7-3-5-15-18(17)21-28-20-15/h3,5,7-11,16H,4,6,12H2,1-2H3.
What are the key properties of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methoxyphenyl)-N-methylpyrrolidine-2-carboxamide?
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methoxyphenyl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 432.53 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methoxyphenyl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 20862304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).