N-(1,3-benzodioxol-5-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide

C21H22N4O5S — CID 53064059

IUPACN-(1,3-benzodioxol-5-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
SMILESO=C(CCn1cnc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N4O5S/c26-21(23-15-3-6-19-20(11-15)30-14-29-19)7-10-24-13-22-17-12-16(4-5-18(17)24)31(27,28)25-8-1-2-9-25/h3-6,11-13H,1-2,7-10,14H2,(H,23,26)
InChIKeyJEVFLHBVIKUQFC-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.58
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide

N-(1,3-benzodioxol-5-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide (PubChem CID 53064059) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
PubChem CID53064059
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
SMILESO=C(CCn1cnc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N4O5S/c26-21(23-15-3-6-19-20(11-15)30-14-29-19)7-10-24-13-22-17-12-16(4-5-18(17)24)31(27,28)25-8-1-2-9-25/h3-6,11-13H,1-2,7-10,14H2,(H,23,26)
InChIKeyJEVFLHBVIKUQFC-UHFFFAOYSA-N
XLogP2.58
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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3-(benzimidazol-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
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3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide
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ethyl 3-[3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanoylamino]benzoate
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3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide
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N-(2,3-dimethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
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3-(benzimidazol-1-yl)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
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N-(1,3-benzodioxol-5-yl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 8701185
N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide (CID 53064059) is N-(1,3-benzodioxol-5-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide is O=C(CCn1cnc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide?
The InChIKey is JEVFLHBVIKUQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c26-21(23-15-3-6-19-20(11-15)30-14-29-19)7-10-24-13-22-17-12-16(4-5-18(17)24)31(27,28)25-8-1-2-9-25/h3-6,11-13H,1-2,7-10,14H2,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide?
N-(1,3-benzodioxol-5-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide has a molecular weight of 442.50 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide is sourced from PubChem (CID 53064059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).