3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid

C17H23N3O4S — CID 5178559

IUPAC3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid
SMILESCCCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C17H23N3O4S/c1-2-9-20-15-6-5-13(25(23,24)19-10-3-4-11-19)12-14(15)18-16(20)7-8-17(21)22/h5-6,12H,2-4,7-11H2,1H3,(H,21,22)
InChIKeyWDHODBQJCGHURZ-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.25
Rot. Bonds7

About 3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid

3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid (PubChem CID 5178559) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid
PubChem CID5178559
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid
SMILESCCCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C17H23N3O4S/c1-2-9-20-15-6-5-13(25(23,24)19-10-3-4-11-19)12-14(15)18-16(20)7-8-17(21)22/h5-6,12H,2-4,7-11H2,1H3,(H,21,22)
InChIKeyWDHODBQJCGHURZ-UHFFFAOYSA-N
XLogP2.25
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid (CID 5178559) is 3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid is CCCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCCC3)ccc21.
What is the InChIKey of 3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid?
The InChIKey is WDHODBQJCGHURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-2-9-20-15-6-5-13(25(23,24)19-10-3-4-11-19)12-14(15)18-16(20)7-8-17(21)22/h5-6,12H,2-4,7-11H2,1H3,(H,21,22).
What are the key properties of 3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid?
3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid has a molecular weight of 365.46 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 5178559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).