4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid

C18H18FNO4S — CID 118432307

IUPAC4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(F)(C(=O)O)Cc3ccccc32)cc1
InChIInChI=1S/C18H18FNO4S/c1-13-6-8-15(9-7-13)25(23,24)20-11-10-18(19,17(21)22)12-14-4-2-3-5-16(14)20/h2-9H,10-12H2,1H3,(H,21,22)
InChIKeyXGFINDXESBLSBU-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.93
Rot. Bonds3

About 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid

4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid (PubChem CID 118432307) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid
PubChem CID118432307
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Name4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(F)(C(=O)O)Cc3ccccc32)cc1
InChIInChI=1S/C18H18FNO4S/c1-13-6-8-15(9-7-13)25(23,24)20-11-10-18(19,17(21)22)12-14-4-2-3-5-16(14)20/h2-9H,10-12H2,1H3,(H,21,22)
InChIKeyXGFINDXESBLSBU-UHFFFAOYSA-N
XLogP2.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid?
The IUPAC name of 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid (CID 118432307) is 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid.
What is the SMILES notation for 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid?
The canonical SMILES for 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCC(F)(C(=O)O)Cc3ccccc32)cc1.
What is the InChIKey of 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid?
The InChIKey is XGFINDXESBLSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-13-6-8-15(9-7-13)25(23,24)20-11-10-18(19,17(21)22)12-14-4-2-3-5-16(14)20/h2-9H,10-12H2,1H3,(H,21,22).
What are the key properties of 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid?
4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid is sourced from PubChem (CID 118432307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).