2-[2-tert-butyl-1-[(1-hydroxycyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid

C22H32N2O5S — CID 68926285

IUPAC2-[2-tert-butyl-1-[(1-hydroxycyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)C(C)(C)C(=O)O)ccc2n1CC1(O)CCCCC1
InChIInChI=1S/C22H32N2O5S/c1-20(2,3)18-23-16-13-15(30(28,29)21(4,5)19(25)26)9-10-17(16)24(18)14-22(27)11-7-6-8-12-22/h9-10,13,27H,6-8,11-12,14H2,1-5H3,(H,25,26)
InChIKeyOPXLLTRDDHLGGL-UHFFFAOYSA-N
MW436.57 g/mol
LogP3.67
Rot. Bonds5

About 2-[2-tert-butyl-1-[(1-hydroxycyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid

2-[2-tert-butyl-1-[(1-hydroxycyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid (PubChem CID 68926285) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is 2-[2-tert-butyl-1-[(1-hydroxycyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-tert-butyl-1-[(1-hydroxycyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid
PubChem CID68926285
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Name2-[2-tert-butyl-1-[(1-hydroxycyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)C(C)(C)C(=O)O)ccc2n1CC1(O)CCCCC1
InChIInChI=1S/C22H32N2O5S/c1-20(2,3)18-23-16-13-15(30(28,29)21(4,5)19(25)26)9-10-17(16)24(18)14-22(27)11-7-6-8-12-22/h9-10,13,27H,6-8,11-12,14H2,1-5H3,(H,25,26)
InChIKeyOPXLLTRDDHLGGL-UHFFFAOYSA-N
XLogP3.67
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-1-[(1-hydroxycyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid?
The IUPAC name of 2-[2-tert-butyl-1-[(1-hydroxycyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid (CID 68926285) is 2-[2-tert-butyl-1-[(1-hydroxycyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-tert-butyl-1-[(1-hydroxycyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid?
The canonical SMILES for 2-[2-tert-butyl-1-[(1-hydroxycyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid is CC(C)(C)c1nc2cc(S(=O)(=O)C(C)(C)C(=O)O)ccc2n1CC1(O)CCCCC1.
What is the InChIKey of 2-[2-tert-butyl-1-[(1-hydroxycyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid?
The InChIKey is OPXLLTRDDHLGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-20(2,3)18-23-16-13-15(30(28,29)21(4,5)19(25)26)9-10-17(16)24(18)14-22(27)11-7-6-8-12-22/h9-10,13,27H,6-8,11-12,14H2,1-5H3,(H,25,26).
What are the key properties of 2-[2-tert-butyl-1-[(1-hydroxycyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid?
2-[2-tert-butyl-1-[(1-hydroxycyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid has a molecular weight of 436.57 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-1-[(1-hydroxycyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid is sourced from PubChem (CID 68926285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).