(2S)-4-(4-chloro-3-fluorophenyl)sulfonyl-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine

C26H30ClFN4O2S — CID 178123770

IUPAC(2S)-4-(4-chloro-3-fluorophenyl)sulfonyl-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1ccc(Cl)c(F)c1)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@@H](CCC2CCCC2)C1
InChIInChI=1S/C26H30ClFN4O2S/c27-24-12-11-23(13-25(24)28)35(33,34)31-15-20-7-3-4-8-26(20)32(16-21-14-29-18-30-21)22(17-31)10-9-19-5-1-2-6-19/h3-4,7-8,11-14,18-19,22H,1-2,5-6,9-10,15-17H2,(H,29,30)/t22-/m0/s1
InChIKeyIRZUMMPNVISGDL-QFIPXVFZSA-N
MW517.07 g/mol
LogP5.75
Rot. Bonds7

About (2S)-4-(4-chloro-3-fluorophenyl)sulfonyl-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine

(2S)-4-(4-chloro-3-fluorophenyl)sulfonyl-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123770) has the molecular formula C26H30ClFN4O2S and a molecular weight of 517.07 g/mol. Its IUPAC name is (2S)-4-(4-chloro-3-fluorophenyl)sulfonyl-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(2S)-4-(4-chloro-3-fluorophenyl)sulfonyl-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178123770
Molecular FormulaC26H30ClFN4O2S
Molecular Weight517.07 g/mol
Exact Mass516.18
IUPAC Name(2S)-4-(4-chloro-3-fluorophenyl)sulfonyl-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1ccc(Cl)c(F)c1)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@@H](CCC2CCCC2)C1
InChIInChI=1S/C26H30ClFN4O2S/c27-24-12-11-23(13-25(24)28)35(33,34)31-15-20-7-3-4-8-26(20)32(16-21-14-29-18-30-21)22(17-31)10-9-19-5-1-2-6-19/h3-4,7-8,11-14,18-19,22H,1-2,5-6,9-10,15-17H2,(H,29,30)/t22-/m0/s1
InChIKeyIRZUMMPNVISGDL-QFIPXVFZSA-N
XLogP5.75
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.07
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-4-(4-chloro-3-fluorophenyl)sulfonyl-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine with MolForge

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Related Compounds

N-(cyclohexylmethyl)-4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-N-(1H-imidazol-4-ylmethyl)benzenesulfonamide
CID 483314
4-(4-chlorophenyl)-N-(2,4-dimethylpentan-3-yl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
CID 44325344
4-(4-fluorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 10391432
4-(4-tert-Butyl-benzenesulfonyl)-1-(3H-imidazol-4-ylmethyl)-2-phenethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10392194
4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 11584008
4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 11706553
4-(3,4-Dichloro-benzenesulfonyl)-1-(5-methyl-3H-imidazol-4-ylmethyl)-2-phenethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 44265173
4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 44265217
1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 44265314
N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404585
N-(3-chlorophenyl)-4-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405229
N-(3-chlorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405719

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-chloro-3-fluorophenyl)sulfonyl-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (2S)-4-(4-chloro-3-fluorophenyl)sulfonyl-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178123770) is (2S)-4-(4-chloro-3-fluorophenyl)sulfonyl-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (2S)-4-(4-chloro-3-fluorophenyl)sulfonyl-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (2S)-4-(4-chloro-3-fluorophenyl)sulfonyl-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(c1ccc(Cl)c(F)c1)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@@H](CCC2CCCC2)C1.
What is the InChIKey of (2S)-4-(4-chloro-3-fluorophenyl)sulfonyl-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is IRZUMMPNVISGDL-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30ClFN4O2S/c27-24-12-11-23(13-25(24)28)35(33,34)31-15-20-7-3-4-8-26(20)32(16-21-14-29-18-30-21)22(17-31)10-9-19-5-1-2-6-19/h3-4,7-8,11-14,18-19,22H,1-2,5-6,9-10,15-17H2,(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-4-(4-chloro-3-fluorophenyl)sulfonyl-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
(2S)-4-(4-chloro-3-fluorophenyl)sulfonyl-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 517.07 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-chloro-3-fluorophenyl)sulfonyl-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).