1-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-2-yl]methyl]phenyl]sulfonyl-methylamino]cyclohexane-1-carboxylic acid

C23H32ClN3O5S — CID 67630435

IUPAC1-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-2-yl]methyl]phenyl]sulfonyl-methylamino]cyclohexane-1-carboxylic acid
SMILESCCCCC1(Cc2ccc(S(=O)(=O)N(C)C3(C(=O)O)CCCCC3)cc2)N=C(Cl)C(CO)=N1
InChIInChI=1S/C23H32ClN3O5S/c1-3-4-14-23(25-19(16-28)20(24)26-23)15-17-8-10-18(11-9-17)33(31,32)27(2)22(21(29)30)12-6-5-7-13-22/h8-11,28H,3-7,12-16H2,1-2H3,(H,29,30)
InChIKeyXEBRDOKLNOYAQX-UHFFFAOYSA-N
MW498.05 g/mol
LogP3.61
Rot. Bonds10

About 1-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-2-yl]methyl]phenyl]sulfonyl-methylamino]cyclohexane-1-carboxylic acid

1-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-2-yl]methyl]phenyl]sulfonyl-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 67630435) has the molecular formula C23H32ClN3O5S and a molecular weight of 498.05 g/mol. Its IUPAC name is 1-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-2-yl]methyl]phenyl]sulfonyl-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-2-yl]methyl]phenyl]sulfonyl-methylamino]cyclohexane-1-carboxylic acid
PubChem CID67630435
Molecular FormulaC23H32ClN3O5S
Molecular Weight498.05 g/mol
Exact Mass497.18
IUPAC Name1-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-2-yl]methyl]phenyl]sulfonyl-methylamino]cyclohexane-1-carboxylic acid
SMILESCCCCC1(Cc2ccc(S(=O)(=O)N(C)C3(C(=O)O)CCCCC3)cc2)N=C(Cl)C(CO)=N1
InChIInChI=1S/C23H32ClN3O5S/c1-3-4-14-23(25-19(16-28)20(24)26-23)15-17-8-10-18(11-9-17)33(31,32)27(2)22(21(29)30)12-6-5-7-13-22/h8-11,28H,3-7,12-16H2,1-2H3,(H,29,30)
InChIKeyXEBRDOKLNOYAQX-UHFFFAOYSA-N
XLogP3.61
TPSA119.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.05
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-2-yl]methyl]phenyl]sulfonyl-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-2-yl]methyl]phenyl]sulfonyl-methylamino]cyclohexane-1-carboxylic acid (CID 67630435) is 1-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-2-yl]methyl]phenyl]sulfonyl-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-2-yl]methyl]phenyl]sulfonyl-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-2-yl]methyl]phenyl]sulfonyl-methylamino]cyclohexane-1-carboxylic acid is CCCCC1(Cc2ccc(S(=O)(=O)N(C)C3(C(=O)O)CCCCC3)cc2)N=C(Cl)C(CO)=N1.
What is the InChIKey of 1-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-2-yl]methyl]phenyl]sulfonyl-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is XEBRDOKLNOYAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3O5S/c1-3-4-14-23(25-19(16-28)20(24)26-23)15-17-8-10-18(11-9-17)33(31,32)27(2)22(21(29)30)12-6-5-7-13-22/h8-11,28H,3-7,12-16H2,1-2H3,(H,29,30).
What are the key properties of 1-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-2-yl]methyl]phenyl]sulfonyl-methylamino]cyclohexane-1-carboxylic acid?
1-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-2-yl]methyl]phenyl]sulfonyl-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 498.05 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-2-yl]methyl]phenyl]sulfonyl-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67630435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).