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

C31H36N4O2S — CID 10392194

IUPAC4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3cnc[nH]3)C(CCc3ccccc3)C2)cc1
InChIInChI=1S/C31H36N4O2S/c1-31(2,3)26-14-17-29(18-15-26)38(36,37)34-20-25-11-7-8-12-30(25)35(21-27-19-32-23-33-27)28(22-34)16-13-24-9-5-4-6-10-24/h4-12,14-15,17-19,23,28H,13,16,20-22H2,1-3H3,(H,32,33)
InChIKeyYQGNXQWPWJAAKQ-UHFFFAOYSA-N
MW528.72 g/mol
LogP5.92
Rot. Bonds7

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

4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 10392194) has the molecular formula C31H36N4O2S and a molecular weight of 528.72 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID10392194
Molecular FormulaC31H36N4O2S
Molecular Weight528.72 g/mol
Exact Mass528.26
IUPAC Name4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3cnc[nH]3)C(CCc3ccccc3)C2)cc1
InChIInChI=1S/C31H36N4O2S/c1-31(2,3)26-14-17-29(18-15-26)38(36,37)34-20-25-11-7-8-12-30(25)35(21-27-19-32-23-33-27)28(22-34)16-13-24-9-5-4-6-10-24/h4-12,14-15,17-19,23,28H,13,16,20-22H2,1-3H3,(H,32,33)
InChIKeyYQGNXQWPWJAAKQ-UHFFFAOYSA-N
XLogP5.92
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.72
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 10392194) is 4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3cnc[nH]3)C(CCc3ccccc3)C2)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is YQGNXQWPWJAAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2S/c1-31(2,3)26-14-17-29(18-15-26)38(36,37)34-20-25-11-7-8-12-30(25)35(21-27-19-32-23-33-27)28(22-34)16-13-24-9-5-4-6-10-24/h4-12,14-15,17-19,23,28H,13,16,20-22H2,1-3H3,(H,32,33).
What are the key properties of 4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 528.72 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 10392194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).