N-[2-phenyl-1-(3-phenylpropyl)benzimidazol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide

C29H24F3N3O3S — CID 126962112

IUPACN-[2-phenyl-1-(3-phenylpropyl)benzimidazol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)nc(-c1ccccc1)n2CCCc1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H24F3N3O3S/c30-29(31,32)38-24-14-16-25(17-15-24)39(36,37)34-23-13-18-27-26(20-23)33-28(22-11-5-2-6-12-22)35(27)19-7-10-21-8-3-1-4-9-21/h1-6,8-9,11-18,20,34H,7,10,19H2
InChIKeyJQCQXEYYCPJVTQ-UHFFFAOYSA-N
MW551.59 g/mol
LogP7.04
Rot. Bonds9

About N-[2-phenyl-1-(3-phenylpropyl)benzimidazol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide

N-[2-phenyl-1-(3-phenylpropyl)benzimidazol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 126962112) has the molecular formula C29H24F3N3O3S and a molecular weight of 551.59 g/mol. Its IUPAC name is N-[2-phenyl-1-(3-phenylpropyl)benzimidazol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-phenyl-1-(3-phenylpropyl)benzimidazol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID126962112
Molecular FormulaC29H24F3N3O3S
Molecular Weight551.59 g/mol
Exact Mass551.15
IUPAC NameN-[2-phenyl-1-(3-phenylpropyl)benzimidazol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)nc(-c1ccccc1)n2CCCc1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H24F3N3O3S/c30-29(31,32)38-24-14-16-25(17-15-24)39(36,37)34-23-13-18-27-26(20-23)33-28(22-11-5-2-6-12-22)35(27)19-7-10-21-8-3-1-4-9-21/h1-6,8-9,11-18,20,34H,7,10,19H2
InChIKeyJQCQXEYYCPJVTQ-UHFFFAOYSA-N
XLogP7.04
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.59
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-(4-phenoxybenzyl)benzimidazol-5-yl)methanesulfonamide
CID 9865365
N-(1-(cyclohexylmethyl)-2-((2,3-dihydrobenzofuran-5-yl)methyl)-1H-benzo[d]imidazol-5-yl)-N-methylbenzenesulfonamide
CID 24965581
N-[1-(4-Methoxy-phenyl)-1H-benzoimidazol-5-yl]-benzenesulfonamide
CID 1077757
N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 9825245
N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]propane-1-sulfonamide
CID 9828572
N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]ethanesulfonamide
CID 9849584
N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]propane-2-sulfonamide
CID 11247204
N-methyl-N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]methanesulfonamide
CID 11373160
2-(1-((4-methoxyphenyl)sulfonyl)piperidin-4-yl)-1H-benzo[d]imidazole
CID 16582832
N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 24748635
2-[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 58381102
2-[2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 59007833

Frequently Asked Questions

What is the IUPAC name of N-[2-phenyl-1-(3-phenylpropyl)benzimidazol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[2-phenyl-1-(3-phenylpropyl)benzimidazol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 126962112) is N-[2-phenyl-1-(3-phenylpropyl)benzimidazol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-phenyl-1-(3-phenylpropyl)benzimidazol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-phenyl-1-(3-phenylpropyl)benzimidazol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(Nc1ccc2c(c1)nc(-c1ccccc1)n2CCCc1ccccc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[2-phenyl-1-(3-phenylpropyl)benzimidazol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is JQCQXEYYCPJVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O3S/c30-29(31,32)38-24-14-16-25(17-15-24)39(36,37)34-23-13-18-27-26(20-23)33-28(22-11-5-2-6-12-22)35(27)19-7-10-21-8-3-1-4-9-21/h1-6,8-9,11-18,20,34H,7,10,19H2.
What are the key properties of N-[2-phenyl-1-(3-phenylpropyl)benzimidazol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[2-phenyl-1-(3-phenylpropyl)benzimidazol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 551.59 g/mol, XLogP of 7.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-phenyl-1-(3-phenylpropyl)benzimidazol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 126962112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).