[2-[4-[(2-tert-butylimidazol-1-yl)methyl]-3-fluorophenyl]-4-(2-methylpropyl)phenyl]sulfonylcarbamic acid

C25H30FN3O4S — CID 166747424

IUPAC[2-[4-[(2-tert-butylimidazol-1-yl)methyl]-3-fluorophenyl]-4-(2-methylpropyl)phenyl]sulfonylcarbamic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)NC(=O)O)c(-c2ccc(Cn3ccnc3C(C)(C)C)c(F)c2)c1
InChIInChI=1S/C25H30FN3O4S/c1-16(2)12-17-6-9-22(34(32,33)28-24(30)31)20(13-17)18-7-8-19(21(26)14-18)15-29-11-10-27-23(29)25(3,4)5/h6-11,13-14,16,28H,12,15H2,1-5H3,(H,30,31)
InChIKeyRNEUSLRKGXTHEI-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.19
Rot. Bonds7

About [2-[4-[(2-tert-butylimidazol-1-yl)methyl]-3-fluorophenyl]-4-(2-methylpropyl)phenyl]sulfonylcarbamic acid

[2-[4-[(2-tert-butylimidazol-1-yl)methyl]-3-fluorophenyl]-4-(2-methylpropyl)phenyl]sulfonylcarbamic acid (PubChem CID 166747424) has the molecular formula C25H30FN3O4S and a molecular weight of 487.60 g/mol. Its IUPAC name is [2-[4-[(2-tert-butylimidazol-1-yl)methyl]-3-fluorophenyl]-4-(2-methylpropyl)phenyl]sulfonylcarbamic acid.

Molecular Properties

Compound Name[2-[4-[(2-tert-butylimidazol-1-yl)methyl]-3-fluorophenyl]-4-(2-methylpropyl)phenyl]sulfonylcarbamic acid
PubChem CID166747424
Molecular FormulaC25H30FN3O4S
Molecular Weight487.60 g/mol
Exact Mass487.19
IUPAC Name[2-[4-[(2-tert-butylimidazol-1-yl)methyl]-3-fluorophenyl]-4-(2-methylpropyl)phenyl]sulfonylcarbamic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)NC(=O)O)c(-c2ccc(Cn3ccnc3C(C)(C)C)c(F)c2)c1
InChIInChI=1S/C25H30FN3O4S/c1-16(2)12-17-6-9-22(34(32,33)28-24(30)31)20(13-17)18-7-8-19(21(26)14-18)15-29-11-10-27-23(29)25(3,4)5/h6-11,13-14,16,28H,12,15H2,1-5H3,(H,30,31)
InChIKeyRNEUSLRKGXTHEI-UHFFFAOYSA-N
XLogP5.19
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2-tert-butylimidazol-1-yl)methyl]-3-fluorophenyl]-4-(2-methylpropyl)phenyl]sulfonylcarbamic acid?
The IUPAC name of [2-[4-[(2-tert-butylimidazol-1-yl)methyl]-3-fluorophenyl]-4-(2-methylpropyl)phenyl]sulfonylcarbamic acid (CID 166747424) is [2-[4-[(2-tert-butylimidazol-1-yl)methyl]-3-fluorophenyl]-4-(2-methylpropyl)phenyl]sulfonylcarbamic acid.
What is the SMILES notation for [2-[4-[(2-tert-butylimidazol-1-yl)methyl]-3-fluorophenyl]-4-(2-methylpropyl)phenyl]sulfonylcarbamic acid?
The canonical SMILES for [2-[4-[(2-tert-butylimidazol-1-yl)methyl]-3-fluorophenyl]-4-(2-methylpropyl)phenyl]sulfonylcarbamic acid is CC(C)Cc1ccc(S(=O)(=O)NC(=O)O)c(-c2ccc(Cn3ccnc3C(C)(C)C)c(F)c2)c1.
What is the InChIKey of [2-[4-[(2-tert-butylimidazol-1-yl)methyl]-3-fluorophenyl]-4-(2-methylpropyl)phenyl]sulfonylcarbamic acid?
The InChIKey is RNEUSLRKGXTHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O4S/c1-16(2)12-17-6-9-22(34(32,33)28-24(30)31)20(13-17)18-7-8-19(21(26)14-18)15-29-11-10-27-23(29)25(3,4)5/h6-11,13-14,16,28H,12,15H2,1-5H3,(H,30,31).
What are the key properties of [2-[4-[(2-tert-butylimidazol-1-yl)methyl]-3-fluorophenyl]-4-(2-methylpropyl)phenyl]sulfonylcarbamic acid?
[2-[4-[(2-tert-butylimidazol-1-yl)methyl]-3-fluorophenyl]-4-(2-methylpropyl)phenyl]sulfonylcarbamic acid has a molecular weight of 487.60 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2-tert-butylimidazol-1-yl)methyl]-3-fluorophenyl]-4-(2-methylpropyl)phenyl]sulfonylcarbamic acid is sourced from PubChem (CID 166747424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).