propyl 4-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate

C21H23N3O4S — CID 86886087

IUPACpropyl 4-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCCCOC(=O)c1ccc(S(=O)(=O)N2CCCC2c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H23N3O4S/c1-2-14-28-21(25)15-9-11-16(12-10-15)29(26,27)24-13-5-8-19(24)20-22-17-6-3-4-7-18(17)23-20/h3-4,6-7,9-12,19H,2,5,8,13-14H2,1H3,(H,22,23)
InChIKeyLSHZIDGTWOEGMZ-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.66
Rot. Bonds6

About propyl 4-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate

propyl 4-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate (PubChem CID 86886087) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is propyl 4-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namepropyl 4-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate
PubChem CID86886087
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Namepropyl 4-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCCCOC(=O)c1ccc(S(=O)(=O)N2CCCC2c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H23N3O4S/c1-2-14-28-21(25)15-9-11-16(12-10-15)29(26,27)24-13-5-8-19(24)20-22-17-6-3-4-7-18(17)23-20/h3-4,6-7,9-12,19H,2,5,8,13-14H2,1H3,(H,22,23)
InChIKeyLSHZIDGTWOEGMZ-UHFFFAOYSA-N
XLogP3.66
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.66
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-[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
[4-(azepan-1-ylsulfonyl)phenyl]-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 55453578
ethyl 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 115312454
2-[(2S)-1-pyridin-3-ylsulfonylpiperidin-2-yl]-1H-benzimidazole
CID 95828932
2-[(2S)-1-[(2S)-2-methylbutyl]sulfonylpyrrolidin-2-yl]-1H-benzimidazole
CID 129424088
[4-(benzenesulfonyl)-3-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 44783482
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
2-[1-(5-chloro-1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole
CID 55681666
propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928

Frequently Asked Questions

What is the IUPAC name of propyl 4-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate?
The IUPAC name of propyl 4-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate (CID 86886087) is propyl 4-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for propyl 4-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate?
The canonical SMILES for propyl 4-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate is CCCOC(=O)c1ccc(S(=O)(=O)N2CCCC2c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of propyl 4-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate?
The InChIKey is LSHZIDGTWOEGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-2-14-28-21(25)15-9-11-16(12-10-15)29(26,27)24-13-5-8-19(24)20-22-17-6-3-4-7-18(17)23-20/h3-4,6-7,9-12,19H,2,5,8,13-14H2,1H3,(H,22,23).
What are the key properties of propyl 4-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate?
propyl 4-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate has a molecular weight of 413.50 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 86886087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).