1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid

C27H24N2O6S — CID 18612857

IUPAC1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
SMILESCC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccccc3)CC2C(=O)O)cc1
InChIInChI=1S/C27H24N2O6S/c1-2-3-17-35-22-13-15-23(16-14-22)36(33,34)29-18-21-11-7-8-12-24(21)28(19-25(29)27(31)32)26(30)20-9-5-4-6-10-20/h4-16,25H,17-19H2,1H3,(H,31,32)
InChIKeyRMUKBHUQOZPFIN-UHFFFAOYSA-N
MW504.56 g/mol
LogP3.39
Rot. Bonds6

About 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid

1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid (PubChem CID 18612857) has the molecular formula C27H24N2O6S and a molecular weight of 504.56 g/mol. Its IUPAC name is 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
PubChem CID18612857
Molecular FormulaC27H24N2O6S
Molecular Weight504.56 g/mol
Exact Mass504.14
IUPAC Name1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
SMILESCC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccccc3)CC2C(=O)O)cc1
InChIInChI=1S/C27H24N2O6S/c1-2-3-17-35-22-13-15-23(16-14-22)36(33,34)29-18-21-11-7-8-12-24(21)28(19-25(29)27(31)32)26(30)20-9-5-4-6-10-20/h4-16,25H,17-19H2,1H3,(H,31,32)
InChIKeyRMUKBHUQOZPFIN-UHFFFAOYSA-N
XLogP3.39
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid with MolForge

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Related Compounds

1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18613042
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-(2-phenoxyacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18613055
4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 68884322
4-(4-but-2-ynoxyphenyl)sulfonyl-1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612819
4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-(thiophene-3-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612884
4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18613006
4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclobutanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 151544654
methyl 1-(3-fluorobenzoyl)-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612969
1-(3-chlorothiophene-2-carbonyl)-4-[4-[4-(dimethylamino)but-2-ynoxy]phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612989
1-(2-acetamidoacetyl)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 152725426
1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid
CID 22644873

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
The IUPAC name of 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid (CID 18612857) is 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid.
What is the SMILES notation for 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
The canonical SMILES for 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid is CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccccc3)CC2C(=O)O)cc1.
What is the InChIKey of 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
The InChIKey is RMUKBHUQOZPFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6S/c1-2-3-17-35-22-13-15-23(16-14-22)36(33,34)29-18-21-11-7-8-12-24(21)28(19-25(29)27(31)32)26(30)20-9-5-4-6-10-20/h4-16,25H,17-19H2,1H3,(H,31,32).
What are the key properties of 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid has a molecular weight of 504.56 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 18612857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).