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

C27H23FN2O6S — CID 18612922

IUPAC4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
SMILESCC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccccc3F)CC2C(=O)O)cc1
InChIInChI=1S/C27H23FN2O6S/c1-2-3-16-36-20-12-14-21(15-13-20)37(34,35)30-17-19-8-4-7-11-24(19)29(18-25(30)27(32)33)26(31)22-9-5-6-10-23(22)28/h4-15,25H,16-18H2,1H3,(H,32,33)
InChIKeyXSGPWNQKKLVMHA-UHFFFAOYSA-N
MW522.55 g/mol
LogP3.53
Rot. Bonds6

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

4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid (PubChem CID 18612922) has the molecular formula C27H23FN2O6S and a molecular weight of 522.55 g/mol. Its IUPAC name is 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
PubChem CID18612922
Molecular FormulaC27H23FN2O6S
Molecular Weight522.55 g/mol
Exact Mass522.13
IUPAC Name4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
SMILESCC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccccc3F)CC2C(=O)O)cc1
InChIInChI=1S/C27H23FN2O6S/c1-2-3-16-36-20-12-14-21(15-13-20)37(34,35)30-17-19-8-4-7-11-24(19)29(18-25(30)27(32)33)26(31)22-9-5-6-10-23(22)28/h4-15,25H,16-18H2,1H3,(H,32,33)
InChIKeyXSGPWNQKKLVMHA-UHFFFAOYSA-N
XLogP3.53
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
The IUPAC name of 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid (CID 18612922) is 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid.
What is the SMILES notation for 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
The canonical SMILES for 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid is CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccccc3F)CC2C(=O)O)cc1.
What is the InChIKey of 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
The InChIKey is XSGPWNQKKLVMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O6S/c1-2-3-16-36-20-12-14-21(15-13-20)37(34,35)30-17-19-8-4-7-11-24(19)29(18-25(30)27(32)33)26(31)22-9-5-6-10-23(22)28/h4-15,25H,16-18H2,1H3,(H,32,33).
What are the key properties of 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid has a molecular weight of 522.55 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 18612922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).