2-[2-(1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid

C12H14N2O4S — CID 82337261

IUPAC2-[2-(1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)CCc1nc2ccccc2[nH]1
InChIInChI=1S/C12H14N2O4S/c1-8(12(15)16)19(17,18)7-6-11-13-9-4-2-3-5-10(9)14-11/h2-5,8H,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyJTXKEVPPVNCUBL-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.99
Rot. Bonds5

About 2-[2-(1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid

2-[2-(1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid (PubChem CID 82337261) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid
PubChem CID82337261
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-[2-(1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)CCc1nc2ccccc2[nH]1
InChIInChI=1S/C12H14N2O4S/c1-8(12(15)16)19(17,18)7-6-11-13-9-4-2-3-5-10(9)14-11/h2-5,8H,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyJTXKEVPPVNCUBL-UHFFFAOYSA-N
XLogP0.99
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid
CID 82337258
N-(1H-benzimidazol-2-ylmethyl)-2-methylsulfonylpropanamide
CID 112684952
(2R)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 119835125
(2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 61136264
3-(1H-benzimidazol-2-yl)-N-[(2R)-2-hydroxypropyl]propanamide
CID 83031876
2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-hydroxybutanoic acid
CID 43353591
3-(1H-benzimidazol-2-yl)-N-[(2R)-2-phenylpropyl]propanamide
CID 35955679
2-heptadecyl-1H-benzimidazole;sulfuric acid
CID 70491996
4-(1H-benzimidazol-2-yl)-3-methylbutanoic acid
CID 12789249
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210
N-[3-(1H-benzimidazol-2-yl)propyl]-3-phenylbutanamide
CID 134032843
2-(1H-benzimidazol-2-yl)ethyl-trihydroxyphosphanium
CID 70879958

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid (CID 82337261) is 2-[2-(1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid is CC(C(=O)O)S(=O)(=O)CCc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid?
The InChIKey is JTXKEVPPVNCUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-8(12(15)16)19(17,18)7-6-11-13-9-4-2-3-5-10(9)14-11/h2-5,8H,6-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid?
2-[2-(1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid has a molecular weight of 282.32 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid is sourced from PubChem (CID 82337261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).