2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-1H-benzimidazole

C19H19N3O4S — CID 40920952

IUPAC2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-1H-benzimidazole
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C19H19N3O4S/c23-27(24,13-7-8-17-18(12-13)26-11-10-25-17)22-9-3-6-16(22)19-20-14-4-1-2-5-15(14)21-19/h1-2,4-5,7-8,12,16H,3,6,9-11H2,(H,20,21)/t16-/m0/s1
InChIKeyFIFTUAQMTWPTPT-INIZCTEOSA-N
MW385.45 g/mol
LogP2.86
Rot. Bonds3

About 2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-1H-benzimidazole

2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 40920952) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID40920952
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-1H-benzimidazole
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C19H19N3O4S/c23-27(24,13-7-8-17-18(12-13)26-11-10-25-17)22-9-3-6-16(22)19-20-14-4-1-2-5-15(14)21-19/h1-2,4-5,7-8,12,16H,3,6,9-11H2,(H,20,21)/t16-/m0/s1
InChIKeyFIFTUAQMTWPTPT-INIZCTEOSA-N
XLogP2.86
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole
CID 40920974
2-[1-(4-pyrimidin-5-ylphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole
CID 171916398
2-[(2S)-1-pyridin-3-ylsulfonylpiperidin-2-yl]-1H-benzimidazole
CID 95828932
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 51270082
2-[1-(2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole
CID 51278456
(2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine
CID 35391559
propyl 4-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate
CID 86886087
2-[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]pyridine
CID 110871717
5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 50809125
(2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine
CID 99324019
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine
CID 126772153
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenyl-1,5-diazecan-2-one
CID 110200183

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-1H-benzimidazole (CID 40920952) is 2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-1H-benzimidazole is O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@H]1c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is FIFTUAQMTWPTPT-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19N3O4S/c23-27(24,13-7-8-17-18(12-13)26-11-10-25-17)22-9-3-6-16(22)19-20-14-4-1-2-5-15(14)21-19/h1-2,4-5,7-8,12,16H,3,6,9-11H2,(H,20,21)/t16-/m0/s1.
What are the key properties of 2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-1H-benzimidazole?
2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 385.45 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 40920952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).