1-(4-methoxyphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole

C30H21F3N4O3S — CID 155557916

IUPAC1-(4-methoxyphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole
SMILESCOc1ccc(S(=O)(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(C(F)(F)F)cc3)nc3ccccc32)cc1
InChIInChI=1S/C30H21F3N4O3S/c1-40-23-15-17-24(18-16-23)41(38,39)37-27-10-6-5-9-26(27)34-29(37)25-19-36(22-7-3-2-4-8-22)35-28(25)20-11-13-21(14-12-20)30(31,32)33/h2-19H,1H3
InChIKeyGALFCQOETCGQOQ-UHFFFAOYSA-N
MW574.58 g/mol
LogP6.82
Rot. Bonds6

About 1-(4-methoxyphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole

1-(4-methoxyphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole (PubChem CID 155557916) has the molecular formula C30H21F3N4O3S and a molecular weight of 574.58 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole
PubChem CID155557916
Molecular FormulaC30H21F3N4O3S
Molecular Weight574.58 g/mol
Exact Mass574.13
IUPAC Name1-(4-methoxyphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole
SMILESCOc1ccc(S(=O)(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(C(F)(F)F)cc3)nc3ccccc32)cc1
InChIInChI=1S/C30H21F3N4O3S/c1-40-23-15-17-24(18-16-23)41(38,39)37-27-10-6-5-9-26(27)34-29(37)25-19-36(22-7-3-2-4-8-22)35-28(25)20-11-13-21(14-12-20)30(31,32)33/h2-19H,1H3
InChIKeyGALFCQOETCGQOQ-UHFFFAOYSA-N
XLogP6.82
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole (CID 155557916) is 1-(4-methoxyphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole is COc1ccc(S(=O)(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(C(F)(F)F)cc3)nc3ccccc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole?
The InChIKey is GALFCQOETCGQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N4O3S/c1-40-23-15-17-24(18-16-23)41(38,39)37-27-10-6-5-9-26(27)34-29(37)25-19-36(22-7-3-2-4-8-22)35-28(25)20-11-13-21(14-12-20)30(31,32)33/h2-19H,1H3.
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole?
1-(4-methoxyphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole has a molecular weight of 574.58 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole is sourced from PubChem (CID 155557916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).