(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethoxyphenyl)-N-methylpyrrolidine-2-carboxamide

C20H22N4O5S2 — CID 92665175

IUPAC(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethoxyphenyl)-N-methylpyrrolidine-2-carboxamide
SMILESCOc1ccc(OC)c(N(C)C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)c1
InChIInChI=1S/C20H22N4O5S2/c1-23(16-12-13(28-2)9-10-17(16)29-3)20(25)15-7-5-11-24(15)31(26,27)18-8-4-6-14-19(18)22-30-21-14/h4,6,8-10,12,15H,5,7,11H2,1-3H3/t15-/m0/s1
InChIKeyHKEIJNKNYTUPLV-HNNXBMFYSA-N
MW462.55 g/mol
LogP2.52
Rot. Bonds6

About (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethoxyphenyl)-N-methylpyrrolidine-2-carboxamide

(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethoxyphenyl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 92665175) has the molecular formula C20H22N4O5S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethoxyphenyl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethoxyphenyl)-N-methylpyrrolidine-2-carboxamide
PubChem CID92665175
Molecular FormulaC20H22N4O5S2
Molecular Weight462.55 g/mol
Exact Mass462.10
IUPAC Name(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethoxyphenyl)-N-methylpyrrolidine-2-carboxamide
SMILESCOc1ccc(OC)c(N(C)C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)c1
InChIInChI=1S/C20H22N4O5S2/c1-23(16-12-13(28-2)9-10-17(16)29-3)20(25)15-7-5-11-24(15)31(26,27)18-8-4-6-14-19(18)22-30-21-14/h4,6,8-10,12,15H,5,7,11H2,1-3H3/t15-/m0/s1
InChIKeyHKEIJNKNYTUPLV-HNNXBMFYSA-N
XLogP2.52
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,4-dimethoxyphenyl)-N-methylpyrrolidine-2-carboxamide
CID 92505675
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methoxyphenyl)-N-methylpyrrolidine-2-carboxamide
CID 20862304
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethylphenyl)-N-methylpyrrolidine-2-carboxamide
CID 92665164
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,4-dimethoxyphenyl)-N-methylpiperidine-4-carboxamide
CID 20853505
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-bromophenyl)-N-methylpyrrolidine-2-carboxamide
CID 92665162
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate
CID 6921969
(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'-hydroxypyrrolidine-2-carboximidamide
CID 77036389
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide
CID 92665087
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate
CID 23960001
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-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 20862294

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethoxyphenyl)-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethoxyphenyl)-N-methylpyrrolidine-2-carboxamide (CID 92665175) is (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethoxyphenyl)-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethoxyphenyl)-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethoxyphenyl)-N-methylpyrrolidine-2-carboxamide is COc1ccc(OC)c(N(C)C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)c1.
What is the InChIKey of (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethoxyphenyl)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is HKEIJNKNYTUPLV-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N4O5S2/c1-23(16-12-13(28-2)9-10-17(16)29-3)20(25)15-7-5-11-24(15)31(26,27)18-8-4-6-14-19(18)22-30-21-14/h4,6,8-10,12,15H,5,7,11H2,1-3H3/t15-/m0/s1.
What are the key properties of (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethoxyphenyl)-N-methylpyrrolidine-2-carboxamide?
(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethoxyphenyl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethoxyphenyl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 92665175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).