(2S)-2-(2-cyclopentylethyl)-9-fluoro-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

C27H30F4N4O2S — CID 178123203

IUPAC(2S)-2-(2-cyclopentylethyl)-9-fluoro-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)N1Cc2cccc(F)c2N(Cc2cnc[nH]2)[C@@H](CCC2CCCC2)C1
InChIInChI=1S/C27H30F4N4O2S/c28-25-7-3-6-20-15-34(38(36,37)24-12-9-21(10-13-24)27(29,30)31)17-23(11-8-19-4-1-2-5-19)35(26(20)25)16-22-14-32-18-33-22/h3,6-7,9-10,12-14,18-19,23H,1-2,4-5,8,11,15-17H2,(H,32,33)/t23-/m0/s1
InChIKeyVDWKSTMGNDRICW-QHCPKHFHSA-N
MW550.62 g/mol
LogP6.12
Rot. Bonds7

About (2S)-2-(2-cyclopentylethyl)-9-fluoro-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

(2S)-2-(2-cyclopentylethyl)-9-fluoro-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123203) has the molecular formula C27H30F4N4O2S and a molecular weight of 550.62 g/mol. Its IUPAC name is (2S)-2-(2-cyclopentylethyl)-9-fluoro-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(2S)-2-(2-cyclopentylethyl)-9-fluoro-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178123203
Molecular FormulaC27H30F4N4O2S
Molecular Weight550.62 g/mol
Exact Mass550.20
IUPAC Name(2S)-2-(2-cyclopentylethyl)-9-fluoro-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)N1Cc2cccc(F)c2N(Cc2cnc[nH]2)[C@@H](CCC2CCCC2)C1
InChIInChI=1S/C27H30F4N4O2S/c28-25-7-3-6-20-15-34(38(36,37)24-12-9-21(10-13-24)27(29,30)31)17-23(11-8-19-4-1-2-5-19)35(26(20)25)16-22-14-32-18-33-22/h3,6-7,9-10,12-14,18-19,23H,1-2,4-5,8,11,15-17H2,(H,32,33)/t23-/m0/s1
InChIKeyVDWKSTMGNDRICW-QHCPKHFHSA-N
XLogP6.12
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 56.12
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-[[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-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
3-Benzyl-1-(3H-imidazol-4-ylmethyl)-4-(propane-1-sulfonyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
CID 10072414
4-(4-fluorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 10391432

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-cyclopentylethyl)-9-fluoro-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (2S)-2-(2-cyclopentylethyl)-9-fluoro-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 178123203) is (2S)-2-(2-cyclopentylethyl)-9-fluoro-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (2S)-2-(2-cyclopentylethyl)-9-fluoro-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (2S)-2-(2-cyclopentylethyl)-9-fluoro-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)N1Cc2cccc(F)c2N(Cc2cnc[nH]2)[C@@H](CCC2CCCC2)C1.
What is the InChIKey of (2S)-2-(2-cyclopentylethyl)-9-fluoro-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is VDWKSTMGNDRICW-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30F4N4O2S/c28-25-7-3-6-20-15-34(38(36,37)24-12-9-21(10-13-24)27(29,30)31)17-23(11-8-19-4-1-2-5-19)35(26(20)25)16-22-14-32-18-33-22/h3,6-7,9-10,12-14,18-19,23H,1-2,4-5,8,11,15-17H2,(H,32,33)/t23-/m0/s1.
What are the key properties of (2S)-2-(2-cyclopentylethyl)-9-fluoro-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
(2S)-2-(2-cyclopentylethyl)-9-fluoro-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 550.62 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-cyclopentylethyl)-9-fluoro-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).