1-acetyl-N-hydroxy-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide

C23H25N3O7S — CID 151863230

IUPAC1-acetyl-N-hydroxy-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
SMILESCOCC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(C)=O)CC2C(=O)NO)cc1
InChIInChI=1S/C23H25N3O7S/c1-17(27)25-16-22(23(28)24-29)26(15-18-7-3-4-8-21(18)25)34(30,31)20-11-9-19(10-12-20)33-14-6-5-13-32-2/h3-4,7-12,22,29H,13-16H2,1-2H3,(H,24,28)
InChIKeySLDJBIFAORMUAT-UHFFFAOYSA-N
MW487.53 g/mol
LogP1.15
Rot. Bonds6

About 1-acetyl-N-hydroxy-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide

1-acetyl-N-hydroxy-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide (PubChem CID 151863230) has the molecular formula C23H25N3O7S and a molecular weight of 487.53 g/mol. Its IUPAC name is 1-acetyl-N-hydroxy-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-hydroxy-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
PubChem CID151863230
Molecular FormulaC23H25N3O7S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC Name1-acetyl-N-hydroxy-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
SMILESCOCC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(C)=O)CC2C(=O)NO)cc1
InChIInChI=1S/C23H25N3O7S/c1-17(27)25-16-22(23(28)24-29)26(15-18-7-3-4-8-21(18)25)34(30,31)20-11-9-19(10-12-20)33-14-6-5-13-32-2/h3-4,7-12,22,29H,13-16H2,1-2H3,(H,24,28)
InChIKeySLDJBIFAORMUAT-UHFFFAOYSA-N
XLogP1.15
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-acetyl-N-hydroxy-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-acetamidoacetyl)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 152725426
4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclobutanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 151544654
1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18613042
4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18613006
methyl 1-(2-chlorobenzoyl)-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612987
4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 150192604
4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-(thiophene-3-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612884
1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612857
4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18613055
methyl 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 12016497
methyl 1-(3-fluorobenzoyl)-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612969
4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 68884322

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-hydroxy-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide?
The IUPAC name of 1-acetyl-N-hydroxy-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide (CID 151863230) is 1-acetyl-N-hydroxy-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide.
What is the SMILES notation for 1-acetyl-N-hydroxy-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide?
The canonical SMILES for 1-acetyl-N-hydroxy-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide is COCC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(C)=O)CC2C(=O)NO)cc1.
What is the InChIKey of 1-acetyl-N-hydroxy-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide?
The InChIKey is SLDJBIFAORMUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O7S/c1-17(27)25-16-22(23(28)24-29)26(15-18-7-3-4-8-21(18)25)34(30,31)20-11-9-19(10-12-20)33-14-6-5-13-32-2/h3-4,7-12,22,29H,13-16H2,1-2H3,(H,24,28).
What are the key properties of 1-acetyl-N-hydroxy-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide?
1-acetyl-N-hydroxy-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide has a molecular weight of 487.53 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-hydroxy-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide is sourced from PubChem (CID 151863230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).