3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid

C16H21N3O4S — CID 3250549

IUPAC3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid
SMILESCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C16H21N3O4S/c1-18-14-6-5-12(24(22,23)19-9-3-2-4-10-19)11-13(14)17-15(18)7-8-16(20)21/h5-6,11H,2-4,7-10H2,1H3,(H,20,21)
InChIKeyJKOXOGKONBCNPK-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.77
Rot. Bonds5

About 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid

3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid (PubChem CID 3250549) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid
PubChem CID3250549
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid
SMILESCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C16H21N3O4S/c1-18-14-6-5-12(24(22,23)19-9-3-2-4-10-19)11-13(14)17-15(18)7-8-16(20)21/h5-6,11H,2-4,7-10H2,1H3,(H,20,21)
InChIKeyJKOXOGKONBCNPK-UHFFFAOYSA-N
XLogP1.77
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid (CID 3250549) is 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid is Cn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid?
The InChIKey is JKOXOGKONBCNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-18-14-6-5-12(24(22,23)19-9-3-2-4-10-19)11-13(14)17-15(18)7-8-16(20)21/h5-6,11H,2-4,7-10H2,1H3,(H,20,21).
What are the key properties of 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid?
3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid has a molecular weight of 351.43 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 3250549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).