4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid

C24H26N2O7S — CID 18613006

IUPAC4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
SMILESCCC(=O)N1CC(C(=O)O)N(S(=O)(=O)c2ccc(OCC#CCOC)cc2)Cc2ccccc21
InChIInChI=1S/C24H26N2O7S/c1-3-23(27)25-17-22(24(28)29)26(16-18-8-4-5-9-21(18)25)34(30,31)20-12-10-19(11-13-20)33-15-7-6-14-32-2/h4-5,8-13,22H,3,14-17H2,1-2H3,(H,28,29)
InChIKeyXLGVFSNLPVTZKA-UHFFFAOYSA-N
MW486.55 g/mol
LogP2.12
Rot. Bonds7

About 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid

4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid (PubChem CID 18613006) has the molecular formula C24H26N2O7S and a molecular weight of 486.55 g/mol. Its IUPAC name is 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
PubChem CID18613006
Molecular FormulaC24H26N2O7S
Molecular Weight486.55 g/mol
Exact Mass486.15
IUPAC Name4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
SMILESCCC(=O)N1CC(C(=O)O)N(S(=O)(=O)c2ccc(OCC#CCOC)cc2)Cc2ccccc21
InChIInChI=1S/C24H26N2O7S/c1-3-23(27)25-17-22(24(28)29)26(16-18-8-4-5-9-21(18)25)34(30,31)20-12-10-19(11-13-20)33-15-7-6-14-32-2/h4-5,8-13,22H,3,14-17H2,1-2H3,(H,28,29)
InChIKeyXLGVFSNLPVTZKA-UHFFFAOYSA-N
XLogP2.12
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid 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

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-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18613055
1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18613042
1-acetyl-N-hydroxy-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 151863230
1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612857
1-(2-methoxyacetyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 15462790
4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 68884322
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-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-methoxyphenyl)sulfonyl-1-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612924
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
The IUPAC name of 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid (CID 18613006) is 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid.
What is the SMILES notation for 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
The canonical SMILES for 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid is CCC(=O)N1CC(C(=O)O)N(S(=O)(=O)c2ccc(OCC#CCOC)cc2)Cc2ccccc21.
What is the InChIKey of 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
The InChIKey is XLGVFSNLPVTZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7S/c1-3-23(27)25-17-22(24(28)29)26(16-18-8-4-5-9-21(18)25)34(30,31)20-12-10-19(11-13-20)33-15-7-6-14-32-2/h4-5,8-13,22H,3,14-17H2,1-2H3,(H,28,29).
What are the key properties of 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid has a molecular weight of 486.55 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 18613006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).