1-[(4-tert-butylphenyl)methyl]imidazole-4-sulfonamide

C14H19N3O2S — CID 81339885

IUPAC1-[(4-tert-butylphenyl)methyl]imidazole-4-sulfonamide
SMILESCC(C)(C)c1ccc(Cn2cnc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C14H19N3O2S/c1-14(2,3)12-6-4-11(5-7-12)8-17-9-13(16-10-17)20(15,18)19/h4-7,9-10H,8H2,1-3H3,(H2,15,18,19)
InChIKeyXYKUYFLVBULREI-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.88
Rot. Bonds3

About 1-[(4-tert-butylphenyl)methyl]imidazole-4-sulfonamide

1-[(4-tert-butylphenyl)methyl]imidazole-4-sulfonamide (PubChem CID 81339885) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]imidazole-4-sulfonamide.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]imidazole-4-sulfonamide
PubChem CID81339885
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name1-[(4-tert-butylphenyl)methyl]imidazole-4-sulfonamide
SMILESCC(C)(C)c1ccc(Cn2cnc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C14H19N3O2S/c1-14(2,3)12-6-4-11(5-7-12)8-17-9-13(16-10-17)20(15,18)19/h4-7,9-10H,8H2,1-3H3,(H2,15,18,19)
InChIKeyXYKUYFLVBULREI-UHFFFAOYSA-N
XLogP1.88
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]imidazole-4-sulfonamide?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]imidazole-4-sulfonamide (CID 81339885) is 1-[(4-tert-butylphenyl)methyl]imidazole-4-sulfonamide.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]imidazole-4-sulfonamide?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]imidazole-4-sulfonamide is CC(C)(C)c1ccc(Cn2cnc(S(N)(=O)=O)c2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]imidazole-4-sulfonamide?
The InChIKey is XYKUYFLVBULREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-14(2,3)12-6-4-11(5-7-12)8-17-9-13(16-10-17)20(15,18)19/h4-7,9-10H,8H2,1-3H3,(H2,15,18,19).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]imidazole-4-sulfonamide?
1-[(4-tert-butylphenyl)methyl]imidazole-4-sulfonamide has a molecular weight of 293.39 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]imidazole-4-sulfonamide is sourced from PubChem (CID 81339885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).