2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1-propan-2-ylbenzimidazole

C22H27N3O4S — CID 95788619

IUPAC2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1-propan-2-ylbenzimidazole
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2c2nc3ccccc3n2C(C)C)cc1OC
InChIInChI=1S/C22H27N3O4S/c1-15(2)25-18-9-6-5-8-17(18)23-22(25)19-10-7-13-24(19)30(26,27)16-11-12-20(28-3)21(14-16)29-4/h5-6,8-9,11-12,14-15,19H,7,10,13H2,1-4H3/t19-/m0/s1
InChIKeyOCYGZUFUQMBLIS-IBGZPJMESA-N
MW429.54 g/mol
LogP4.16
Rot. Bonds6

About 2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1-propan-2-ylbenzimidazole

2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1-propan-2-ylbenzimidazole (PubChem CID 95788619) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1-propan-2-ylbenzimidazole
PubChem CID95788619
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1-propan-2-ylbenzimidazole
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2c2nc3ccccc3n2C(C)C)cc1OC
InChIInChI=1S/C22H27N3O4S/c1-15(2)25-18-9-6-5-8-17(18)23-22(25)19-10-7-13-24(19)30(26,27)16-11-12-20(28-3)21(14-16)29-4/h5-6,8-9,11-12,14-15,19H,7,10,13H2,1-4H3/t19-/m0/s1
InChIKeyOCYGZUFUQMBLIS-IBGZPJMESA-N
XLogP4.16
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole
CID 40920974
2-[2-methoxy-4-[2-(1-propan-2-ylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]acetamide
CID 127265055
(2R)-1-(3,4-dimethoxyphenyl)sulfonyl-2-(2-methylphenyl)pyrrolidine
CID 51856148
3-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 47002052
3-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92894002
(2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 26821437
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-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 46445053
(4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11926545
2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
CID 20866198
(2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane
CID 95079108

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1-propan-2-ylbenzimidazole?
The IUPAC name of 2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1-propan-2-ylbenzimidazole (CID 95788619) is 2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1-propan-2-ylbenzimidazole.
What is the SMILES notation for 2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1-propan-2-ylbenzimidazole?
The canonical SMILES for 2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1-propan-2-ylbenzimidazole is COc1ccc(S(=O)(=O)N2CCC[C@H]2c2nc3ccccc3n2C(C)C)cc1OC.
What is the InChIKey of 2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1-propan-2-ylbenzimidazole?
The InChIKey is OCYGZUFUQMBLIS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-15(2)25-18-9-6-5-8-17(18)23-22(25)19-10-7-13-24(19)30(26,27)16-11-12-20(28-3)21(14-16)29-4/h5-6,8-9,11-12,14-15,19H,7,10,13H2,1-4H3/t19-/m0/s1.
What are the key properties of 2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1-propan-2-ylbenzimidazole?
2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1-propan-2-ylbenzimidazole has a molecular weight of 429.54 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 95788619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).