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

C22H22N2O6S — CID 18613042

IUPAC1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
SMILESCC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(C)=O)CC2C(=O)O)cc1
InChIInChI=1S/C22H22N2O6S/c1-3-4-13-30-18-9-11-19(12-10-18)31(28,29)24-14-17-7-5-6-8-20(17)23(16(2)25)15-21(24)22(26)27/h5-12,21H,13-15H2,1-2H3,(H,26,27)
InChIKeyJFGLROMHOMYHJG-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.10
Rot. Bonds5

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

1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid (PubChem CID 18613042) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
PubChem CID18613042
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
SMILESCC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(C)=O)CC2C(=O)O)cc1
InChIInChI=1S/C22H22N2O6S/c1-3-4-13-30-18-9-11-19(12-10-18)31(28,29)24-14-17-7-5-6-8-20(17)23(16(2)25)15-21(24)22(26)27/h5-12,21H,13-15H2,1-2H3,(H,26,27)
InChIKeyJFGLROMHOMYHJG-UHFFFAOYSA-N
XLogP2.10
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
The IUPAC name of 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid (CID 18613042) is 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid.
What is the SMILES notation for 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
The canonical SMILES for 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid is CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(C)=O)CC2C(=O)O)cc1.
What is the InChIKey of 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
The InChIKey is JFGLROMHOMYHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-3-4-13-30-18-9-11-19(12-10-18)31(28,29)24-14-17-7-5-6-8-20(17)23(16(2)25)15-21(24)22(26)27/h5-12,21H,13-15H2,1-2H3,(H,26,27).
What are the key properties of 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid has a molecular weight of 442.49 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 18613042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).