methyl 1-(2-chlorobenzoyl)-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate

C29H27ClN2O7S — CID 18612987

About methyl 1-(2-chlorobenzoyl)-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate

methyl 1-(2-chlorobenzoyl)-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate (PubChem CID 18612987) has the molecular formula C29H27ClN2O7S and a molecular weight of 583.06 g/mol. Its IUPAC name is methyl 1-(2-chlorobenzoyl)-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(2-chlorobenzoyl)-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
• PubChem CID: 18612987
• Molecular Formula: C29H27ClN2O7S
• Molecular Weight: 583.06 g/mol
• Exact Mass: 582.12
• IUPAC Name: methyl 1-(2-chlorobenzoyl)-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
• SMILES: COCC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccccc3Cl)CC2C(=O)OC)cc1
• InChI: InChI=1S/C29H27ClN2O7S/c1-37-17-7-8-18-39-22-13-15-23(16-14-22)40(35,36)32-19-21-9-3-6-12-26(21)31(20-27(32)29(34)38-2)28(33)24-10-4-5-11-25(24)30/h3-6,9-16,27H,17-20H2,1-2H3
• InChIKey: NBAIXVODIXZRDO-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 102.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.06
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-chlorobenzoyl)-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate?

The IUPAC name of methyl 1-(2-chlorobenzoyl)-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate (CID 18612987) is methyl 1-(2-chlorobenzoyl)-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate.

What is the SMILES notation for methyl 1-(2-chlorobenzoyl)-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate?

The canonical SMILES for methyl 1-(2-chlorobenzoyl)-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate is COCC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccccc3Cl)CC2C(=O)OC)cc1.

What is the InChIKey of methyl 1-(2-chlorobenzoyl)-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate?

The InChIKey is NBAIXVODIXZRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O7S/c1-37-17-7-8-18-39-22-13-15-23(16-14-22)40(35,36)32-19-21-9-3-6-12-26(21)31(20-27(32)29(34)38-2)28(33)24-10-4-5-11-25(24)30/h3-6,9-16,27H,17-20H2,1-2H3.

What are the key properties of methyl 1-(2-chlorobenzoyl)-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate?

methyl 1-(2-chlorobenzoyl)-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate has a molecular weight of 583.06 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(2-chlorobenzoyl)-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate is sourced from PubChem (CID 18612987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).