4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine

C27H27ClN4O2S — CID 137411116

IUPAC4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1
InChIInChI=1S/C27H27ClN4O2S/c28-23-11-14-26(15-12-23)35(33,34)31-17-22-8-4-5-9-27(22)32(18-24-16-29-20-30-24)25(19-31)13-10-21-6-2-1-3-7-21/h1-9,11-12,14-16,20,25H,10,13,17-19H2,(H,29,30)
InChIKeyAWMFVLRGBCZODA-UHFFFAOYSA-N
MW507.06 g/mol
LogP5.28
Rot. Bonds7

About 4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine

4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 137411116) has the molecular formula C27H27ClN4O2S and a molecular weight of 507.06 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID137411116
Molecular FormulaC27H27ClN4O2S
Molecular Weight507.06 g/mol
Exact Mass506.15
IUPAC Name4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1
InChIInChI=1S/C27H27ClN4O2S/c28-23-11-14-26(15-12-23)35(33,34)31-17-22-8-4-5-9-27(22)32(18-24-16-29-20-30-24)25(19-31)13-10-21-6-2-1-3-7-21/h1-9,11-12,14-16,20,25H,10,13,17-19H2,(H,29,30)
InChIKeyAWMFVLRGBCZODA-UHFFFAOYSA-N
XLogP5.28
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.06
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 137411116) is 4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(c1ccc(Cl)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is AWMFVLRGBCZODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2S/c28-23-11-14-26(15-12-23)35(33,34)31-17-22-8-4-5-9-27(22)32(18-24-16-29-20-30-24)25(19-31)13-10-21-6-2-1-3-7-21/h1-9,11-12,14-16,20,25H,10,13,17-19H2,(H,29,30).
What are the key properties of 4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 507.06 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 137411116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).