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

C27H26Cl2N4O2S — CID 11706553

IUPAC4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1cc(Cl)ccc1Cl)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1
InChIInChI=1S/C27H26Cl2N4O2S/c28-22-11-13-25(29)27(14-22)36(34,35)32-16-21-8-4-5-9-26(21)33(17-23-15-30-19-31-23)24(18-32)12-10-20-6-2-1-3-7-20/h1-9,11,13-15,19,24H,10,12,16-18H2,(H,30,31)
InChIKeyYAXSUZMCTBTSBP-UHFFFAOYSA-N
MW541.50 g/mol
LogP5.93
Rot. Bonds7

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

4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 11706553) has the molecular formula C27H26Cl2N4O2S and a molecular weight of 541.50 g/mol. Its IUPAC name is 4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID11706553
Molecular FormulaC27H26Cl2N4O2S
Molecular Weight541.50 g/mol
Exact Mass540.12
IUPAC Name4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1cc(Cl)ccc1Cl)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1
InChIInChI=1S/C27H26Cl2N4O2S/c28-22-11-13-25(29)27(14-22)36(34,35)32-16-21-8-4-5-9-26(21)33(17-23-15-30-19-31-23)24(18-32)12-10-20-6-2-1-3-7-20/h1-9,11,13-15,19,24H,10,12,16-18H2,(H,30,31)
InChIKeyYAXSUZMCTBTSBP-UHFFFAOYSA-N
XLogP5.93
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.50
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 11706553) is 4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(c1cc(Cl)ccc1Cl)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.
What is the InChIKey of 4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is YAXSUZMCTBTSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O2S/c28-22-11-13-25(29)27(14-22)36(34,35)32-16-21-8-4-5-9-26(21)33(17-23-15-30-19-31-23)24(18-32)12-10-20-6-2-1-3-7-20/h1-9,11,13-15,19,24H,10,12,16-18H2,(H,30,31).
What are the key properties of 4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 541.50 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 11706553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).