2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole

C19H21N3O4S — CID 40920974

IUPAC2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C19H21N3O4S/c1-25-17-10-9-13(12-18(17)26-2)27(23,24)22-11-5-8-16(22)19-20-14-6-3-4-7-15(14)21-19/h3-4,6-7,9-10,12,16H,5,8,11H2,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeyMJWQSRWOAUSASX-INIZCTEOSA-N
MW387.46 g/mol
LogP3.11
Rot. Bonds5

About 2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole

2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 40920974) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole
PubChem CID40920974
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C19H21N3O4S/c1-25-17-10-9-13(12-18(17)26-2)27(23,24)22-11-5-8-16(22)19-20-14-6-3-4-7-15(14)21-19/h3-4,6-7,9-10,12,16H,5,8,11H2,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeyMJWQSRWOAUSASX-INIZCTEOSA-N
XLogP3.11
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole
CID 51278456
2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-1H-benzimidazole
CID 40920952
2-[1-(4-pyrimidin-5-ylphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole
CID 171916398
2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1-propan-2-ylbenzimidazole
CID 95788619
propyl 4-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate
CID 86886087
(2R)-1-(3,4-dimethoxyphenyl)sulfonyl-2-(2-methylphenyl)pyrrolidine
CID 51856148
2-[(2S)-1-pyridin-3-ylsulfonylpiperidin-2-yl]-1H-benzimidazole
CID 95828932
(2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 26821437
2-[1-(5-chloro-1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole
CID 55681666
4-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 47001516
5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 92732059
3-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92894002

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole (CID 40920974) is 2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole is COc1ccc(S(=O)(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1OC.
What is the InChIKey of 2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is MJWQSRWOAUSASX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-25-17-10-9-13(12-18(17)26-2)27(23,24)22-11-5-8-16(22)19-20-14-6-3-4-7-15(14)21-19/h3-4,6-7,9-10,12,16H,5,8,11H2,1-2H3,(H,20,21)/t16-/m0/s1.
What are the key properties of 2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole?
2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 387.46 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 40920974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).