6-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-methylpyridazin-3-one

C23H30N4O3S — CID 118945861

IUPAC6-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-methylpyridazin-3-one
SMILESCn1nc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCCCC2)ccc1=O
InChIInChI=1S/C23H30N4O3S/c1-23(2,3)22-24-18-14-17(31(29,30)20-12-13-21(28)26(4)25-20)10-11-19(18)27(22)15-16-8-6-5-7-9-16/h10-14,16H,5-9,15H2,1-4H3
InChIKeyNUCPSZQJHYTYGU-UHFFFAOYSA-N
MW442.59 g/mol
LogP3.84
Rot. Bonds4

About 6-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-methylpyridazin-3-one

6-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-methylpyridazin-3-one (PubChem CID 118945861) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 6-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-methylpyridazin-3-one
PubChem CID118945861
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name6-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-methylpyridazin-3-one
SMILESCn1nc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCCCC2)ccc1=O
InChIInChI=1S/C23H30N4O3S/c1-23(2,3)22-24-18-14-17(31(29,30)20-12-13-21(28)26(4)25-20)10-11-19(18)27(22)15-16-8-6-5-7-9-16/h10-14,16H,5-9,15H2,1-4H3
InChIKeyNUCPSZQJHYTYGU-UHFFFAOYSA-N
XLogP3.84
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-methylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-methylpyridazin-3-one?
The IUPAC name of 6-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-methylpyridazin-3-one (CID 118945861) is 6-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-methylpyridazin-3-one?
The canonical SMILES for 6-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-methylpyridazin-3-one is Cn1nc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCCCC2)ccc1=O.
What is the InChIKey of 6-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-methylpyridazin-3-one?
The InChIKey is NUCPSZQJHYTYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-23(2,3)22-24-18-14-17(31(29,30)20-12-13-21(28)26(4)25-20)10-11-19(18)27(22)15-16-8-6-5-7-9-16/h10-14,16H,5-9,15H2,1-4H3.
What are the key properties of 6-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-methylpyridazin-3-one?
6-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-methylpyridazin-3-one has a molecular weight of 442.59 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-methylpyridazin-3-one is sourced from PubChem (CID 118945861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).