(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethylphenyl)-N-methylpyrrolidine-2-carboxamide

C20H22N4O3S2 — CID 92665164

IUPAC(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethylphenyl)-N-methylpyrrolidine-2-carboxamide
SMILESCc1ccc(C)c(N(C)C(=O)[C@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)c1
InChIInChI=1S/C20H22N4O3S2/c1-13-9-10-14(2)17(12-13)23(3)20(25)16-7-5-11-24(16)29(26,27)18-8-4-6-15-19(18)22-28-21-15/h4,6,8-10,12,16H,5,7,11H2,1-3H3/t16-/m1/s1
InChIKeyCBXMMOSNHVWMLP-MRXNPFEDSA-N
MW430.56 g/mol
LogP3.12
Rot. Bonds4

About (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethylphenyl)-N-methylpyrrolidine-2-carboxamide

(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethylphenyl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 92665164) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethylphenyl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethylphenyl)-N-methylpyrrolidine-2-carboxamide
PubChem CID92665164
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethylphenyl)-N-methylpyrrolidine-2-carboxamide
SMILESCc1ccc(C)c(N(C)C(=O)[C@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)c1
InChIInChI=1S/C20H22N4O3S2/c1-13-9-10-14(2)17(12-13)23(3)20(25)16-7-5-11-24(16)29(26,27)18-8-4-6-15-19(18)22-28-21-15/h4,6,8-10,12,16H,5,7,11H2,1-3H3/t16-/m1/s1
InChIKeyCBXMMOSNHVWMLP-MRXNPFEDSA-N
XLogP3.12
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethylphenyl)-N-methylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethoxyphenyl)-N-methylpyrrolidine-2-carboxamide
CID 92665175
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,4-dimethoxyphenyl)-N-methylpyrrolidine-2-carboxamide
CID 92505675
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-bromophenyl)-N-methylpyrrolidine-2-carboxamide
CID 92665162
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methoxyphenyl)-N-methylpyrrolidine-2-carboxamide
CID 20862304
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate
CID 6921969
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 20862294
(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-(4-bromo-3-methylphenyl)pyrrolidine-2-carboxamide
CID 92665061
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036389
ethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 92665080
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide
CID 20862233
(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-(2,5-dimethylphenyl)-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethylphenyl)-N-methylpyrrolidine-2-carboxamide (CID 92665164) is (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethylphenyl)-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethylphenyl)-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethylphenyl)-N-methylpyrrolidine-2-carboxamide is Cc1ccc(C)c(N(C)C(=O)[C@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)c1.
What is the InChIKey of (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethylphenyl)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is CBXMMOSNHVWMLP-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-13-9-10-14(2)17(12-13)23(3)20(25)16-7-5-11-24(16)29(26,27)18-8-4-6-15-19(18)22-28-21-15/h4,6,8-10,12,16H,5,7,11H2,1-3H3/t16-/m1/s1.
What are the key properties of (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethylphenyl)-N-methylpyrrolidine-2-carboxamide?
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethylphenyl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 430.56 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethylphenyl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 92665164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).