4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclobutanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide

C25H27N3O6S — CID 151544654

IUPAC4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclobutanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)C3CCC3)CC2C(=O)NO)cc1
InChIInChI=1S/C25H27N3O6S/c1-2-3-15-34-20-11-13-21(14-12-20)35(32,33)28-16-19-7-4-5-10-22(19)27(17-23(28)24(29)26-31)25(30)18-8-6-9-18/h4-5,7,10-14,18,23,31H,6,8-9,15-17H2,1H3,(H,26,29)
InChIKeyPZEQFXLAYRMRJF-UHFFFAOYSA-N
MW497.57 g/mol
LogP2.30
Rot. Bonds6

About 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclobutanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide

4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclobutanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide (PubChem CID 151544654) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclobutanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclobutanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
PubChem CID151544654
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclobutanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)C3CCC3)CC2C(=O)NO)cc1
InChIInChI=1S/C25H27N3O6S/c1-2-3-15-34-20-11-13-21(14-12-20)35(32,33)28-16-19-7-4-5-10-22(19)27(17-23(28)24(29)26-31)25(30)18-8-6-9-18/h4-5,7,10-14,18,23,31H,6,8-9,15-17H2,1H3,(H,26,29)
InChIKeyPZEQFXLAYRMRJF-UHFFFAOYSA-N
XLogP2.30
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 68884322
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-N-hydroxy-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 150192604
1-acetyl-N-hydroxy-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 151863230
1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18613042
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
4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612922
4-(4-but-2-ynoxyphenyl)sulfonyl-1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612819
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-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18613006
methyl 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 12016497

Frequently Asked Questions

What is the IUPAC name of 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclobutanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide?
The IUPAC name of 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclobutanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide (CID 151544654) is 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclobutanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide.
What is the SMILES notation for 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclobutanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide?
The canonical SMILES for 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclobutanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide is CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)C3CCC3)CC2C(=O)NO)cc1.
What is the InChIKey of 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclobutanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide?
The InChIKey is PZEQFXLAYRMRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-2-3-15-34-20-11-13-21(14-12-20)35(32,33)28-16-19-7-4-5-10-22(19)27(17-23(28)24(29)26-31)25(30)18-8-6-9-18/h4-5,7,10-14,18,23,31H,6,8-9,15-17H2,1H3,(H,26,29).
What are the key properties of 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclobutanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide?
4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclobutanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide has a molecular weight of 497.57 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclobutanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide is sourced from PubChem (CID 151544654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).