4-(4-hydroxyphenyl)sulfonyl-1-[2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid

C24H19F3N2O6S — CID 139904232

IUPAC4-(4-hydroxyphenyl)sulfonyl-1-[2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccccc2C(F)(F)F)c2ccccc2CN1S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C24H19F3N2O6S/c25-24(26,27)19-7-3-2-6-18(19)22(31)28-14-21(23(32)33)29(13-15-5-1-4-8-20(15)28)36(34,35)17-11-9-16(30)10-12-17/h1-12,21,30H,13-14H2,(H,32,33)
InChIKeyPWEGNKULDAJEAD-UHFFFAOYSA-N
MW520.49 g/mol
LogP3.72
Rot. Bonds4

About 4-(4-hydroxyphenyl)sulfonyl-1-[2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid

4-(4-hydroxyphenyl)sulfonyl-1-[2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid (PubChem CID 139904232) has the molecular formula C24H19F3N2O6S and a molecular weight of 520.49 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)sulfonyl-1-[2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)sulfonyl-1-[2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
PubChem CID139904232
Molecular FormulaC24H19F3N2O6S
Molecular Weight520.49 g/mol
Exact Mass520.09
IUPAC Name4-(4-hydroxyphenyl)sulfonyl-1-[2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccccc2C(F)(F)F)c2ccccc2CN1S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C24H19F3N2O6S/c25-24(26,27)19-7-3-2-6-18(19)22(31)28-14-21(23(32)33)29(13-15-5-1-4-8-20(15)28)36(34,35)17-11-9-16(30)10-12-17/h1-12,21,30H,13-14H2,(H,32,33)
InChIKeyPWEGNKULDAJEAD-UHFFFAOYSA-N
XLogP3.72
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)sulfonyl-1-[2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
The IUPAC name of 4-(4-hydroxyphenyl)sulfonyl-1-[2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid (CID 139904232) is 4-(4-hydroxyphenyl)sulfonyl-1-[2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid.
What is the SMILES notation for 4-(4-hydroxyphenyl)sulfonyl-1-[2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
The canonical SMILES for 4-(4-hydroxyphenyl)sulfonyl-1-[2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid is O=C(O)C1CN(C(=O)c2ccccc2C(F)(F)F)c2ccccc2CN1S(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of 4-(4-hydroxyphenyl)sulfonyl-1-[2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
The InChIKey is PWEGNKULDAJEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O6S/c25-24(26,27)19-7-3-2-6-18(19)22(31)28-14-21(23(32)33)29(13-15-5-1-4-8-20(15)28)36(34,35)17-11-9-16(30)10-12-17/h1-12,21,30H,13-14H2,(H,32,33).
What are the key properties of 4-(4-hydroxyphenyl)sulfonyl-1-[2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
4-(4-hydroxyphenyl)sulfonyl-1-[2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid has a molecular weight of 520.49 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)sulfonyl-1-[2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 139904232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).