2-(2-cyclohexylethyl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

C28H33F3N4O2S — CID 178123157

IUPAC2-(2-cyclohexylethyl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCC2CCCCC2)C1
InChIInChI=1S/C28H33F3N4O2S/c29-28(30,31)23-11-14-26(15-12-23)38(36,37)34-17-22-8-4-5-9-27(22)35(18-24-16-32-20-33-24)25(19-34)13-10-21-6-2-1-3-7-21/h4-5,8-9,11-12,14-16,20-21,25H,1-3,6-7,10,13,17-19H2,(H,32,33)
InChIKeyLRLGEARTIRRUFS-UHFFFAOYSA-N
MW546.66 g/mol
LogP6.37
Rot. Bonds7

About 2-(2-cyclohexylethyl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

2-(2-cyclohexylethyl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123157) has the molecular formula C28H33F3N4O2S and a molecular weight of 546.66 g/mol. Its IUPAC name is 2-(2-cyclohexylethyl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name2-(2-cyclohexylethyl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178123157
Molecular FormulaC28H33F3N4O2S
Molecular Weight546.66 g/mol
Exact Mass546.23
IUPAC Name2-(2-cyclohexylethyl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCC2CCCCC2)C1
InChIInChI=1S/C28H33F3N4O2S/c29-28(30,31)23-11-14-26(15-12-23)38(36,37)34-17-22-8-4-5-9-27(22)35(18-24-16-32-20-33-24)25(19-34)13-10-21-6-2-1-3-7-21/h4-5,8-9,11-12,14-16,20-21,25H,1-3,6-7,10,13,17-19H2,(H,32,33)
InChIKeyLRLGEARTIRRUFS-UHFFFAOYSA-N
XLogP6.37
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.66
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-Methyl-3-(1-methyl-1H-imidazol-4-yl)-4-((4-(trifluoromethyl)phenyl)amino)benzenesulfonamide
CID 137534047
4-fluoro-N-(1H-imidazol-2-ylmethyl)-N-(2-phenylphenyl)benzene-1-sulfonamide
CID 121231398
N-[2-(2-fluorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-N-(1H-imidazol-4-ylmethyl)benzenesulfonamide
CID 483308
N-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-N-(1H-imidazol-4-ylmethyl)benzenesulfonamide
CID 483311
N-(cyclohexylmethyl)-N-(1H-imidazol-4-ylmethyl)-4-[[4-(2-pyridyl)piperazin-1-yl]methyl]benzenesulfonamide
CID 483315
N-[[4-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]cyclohexyl]methyl]benzenesulfonamide
CID 10151762
N-methyl-3-(1-methyl-1H-imidazol-4-yl)-4-(((4-(trifluoromethyl)phenyl)methyl)amino)benzene-1-sulfonamide
CID 155342988
N-(2,4-dimethylpentan-3-yl)-4-(4-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
CID 11743386
N-(2,4-dimethylpentan-3-yl)-N-(1H-imidazol-5-ylmethyl)-4-(pentan-3-ylamino)benzenesulfonamide
CID 44325020
N-(2,4-dimethylpentan-3-yl)-N-(1H-imidazol-5-ylmethyl)-4-phenylbenzenesulfonamide
CID 44325295
N-(2,4-dimethylpentan-3-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
CID 44325395
4-Benzenesulfonyl-3-benzyl-1-(3H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
CID 10050983

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexylethyl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 2-(2-cyclohexylethyl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 178123157) is 2-(2-cyclohexylethyl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 2-(2-cyclohexylethyl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 2-(2-cyclohexylethyl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCC2CCCCC2)C1.
What is the InChIKey of 2-(2-cyclohexylethyl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is LRLGEARTIRRUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O2S/c29-28(30,31)23-11-14-26(15-12-23)38(36,37)34-17-22-8-4-5-9-27(22)35(18-24-16-32-20-33-24)25(19-34)13-10-21-6-2-1-3-7-21/h4-5,8-9,11-12,14-16,20-21,25H,1-3,6-7,10,13,17-19H2,(H,32,33).
What are the key properties of 2-(2-cyclohexylethyl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
2-(2-cyclohexylethyl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 546.66 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylethyl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).