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

C27H27FN4O2S — CID 11584008

IUPAC4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1ccc(F)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1
InChIInChI=1S/C27H27FN4O2S/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)
InChIKeyYKHPFCVXIGYTRM-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.76
Rot. Bonds7

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

4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 11584008) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID11584008
Molecular FormulaC27H27FN4O2S
Molecular Weight490.60 g/mol
Exact Mass490.18
IUPAC Name4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1ccc(F)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1
InChIInChI=1S/C27H27FN4O2S/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)
InChIKeyYKHPFCVXIGYTRM-UHFFFAOYSA-N
XLogP4.76
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 11584008) is 4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(c1ccc(F)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is YKHPFCVXIGYTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2S/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-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 490.60 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 11584008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).