2-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-N-(4-methylphenyl)benzenesulfonamide

C27H27N5O3S — CID 68777412

IUPAC2-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccccc2C(=O)N2CCN(Cc3cnc[nH]3)c3ccccc3C2)cc1
InChIInChI=1S/C27H27N5O3S/c1-20-10-12-22(13-11-20)30-36(34,35)26-9-5-3-7-24(26)27(33)32-15-14-31(18-23-16-28-19-29-23)25-8-4-2-6-21(25)17-32/h2-13,16,19,30H,14-15,17-18H2,1H3,(H,28,29)
InChIKeyGYEUYRVBDUQAOO-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.18
Rot. Bonds6

About 2-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-N-(4-methylphenyl)benzenesulfonamide

2-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 68777412) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
PubChem CID68777412
Molecular FormulaC27H27N5O3S
Molecular Weight501.61 g/mol
Exact Mass501.18
IUPAC Name2-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccccc2C(=O)N2CCN(Cc3cnc[nH]3)c3ccccc3C2)cc1
InChIInChI=1S/C27H27N5O3S/c1-20-10-12-22(13-11-20)30-36(34,35)26-9-5-3-7-24(26)27(33)32-15-14-31(18-23-16-28-19-29-23)25-8-4-2-6-21(25)17-32/h2-13,16,19,30H,14-15,17-18H2,1H3,(H,28,29)
InChIKeyGYEUYRVBDUQAOO-UHFFFAOYSA-N
XLogP4.18
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of 2-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-N-(4-methylphenyl)benzenesulfonamide (CID 68777412) is 2-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 2-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 2-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccccc2C(=O)N2CCN(Cc3cnc[nH]3)c3ccccc3C2)cc1.
What is the InChIKey of 2-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is GYEUYRVBDUQAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-20-10-12-22(13-11-20)30-36(34,35)26-9-5-3-7-24(26)27(33)32-15-14-31(18-23-16-28-19-29-23)25-8-4-2-6-21(25)17-32/h2-13,16,19,30H,14-15,17-18H2,1H3,(H,28,29).
What are the key properties of 2-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-N-(4-methylphenyl)benzenesulfonamide?
2-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 501.61 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 68777412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).