1-benzylsulfonyl-4-fluoro-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid

C18H18FNO4S — CID 151629973

IUPAC1-benzylsulfonyl-4-fluoro-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid
SMILESO=C(O)C1(F)CCN(S(=O)(=O)Cc2ccccc2)c2ccccc2C1
InChIInChI=1S/C18H18FNO4S/c19-18(17(21)22)10-11-20(16-9-5-4-8-15(16)12-18)25(23,24)13-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,21,22)
InChIKeyQQHOPYVXZASEFQ-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.76
Rot. Bonds4

About 1-benzylsulfonyl-4-fluoro-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid

1-benzylsulfonyl-4-fluoro-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid (PubChem CID 151629973) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-fluoro-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid.

Molecular Properties

Compound Name1-benzylsulfonyl-4-fluoro-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid
PubChem CID151629973
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Name1-benzylsulfonyl-4-fluoro-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid
SMILESO=C(O)C1(F)CCN(S(=O)(=O)Cc2ccccc2)c2ccccc2C1
InChIInChI=1S/C18H18FNO4S/c19-18(17(21)22)10-11-20(16-9-5-4-8-15(16)12-18)25(23,24)13-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,21,22)
InChIKeyQQHOPYVXZASEFQ-UHFFFAOYSA-N
XLogP2.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 45268715
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(+-)-1-((4-Fluorophenyl) sulfonyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 126480891
2-(1-Butylsulfonyl-5-fluoro-2-methyl-2,3-dihydroindol-3-yl)acetic acid
CID 69806280
2-[5-Fluoro-2-methyl-1-(4-propan-2-ylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetic acid
CID 69814217
2-[5-Fluoro-2-methyl-1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetic acid
CID 69814848
2-Benzyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropanoic acid
CID 70004350
3-[(3R)-5-fluoro-1-[5-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
CID 71063270
4-fluoro-1-tosyl-2,3,4,5-tetrahydro-1H-benzo[b]azepine-4-carboxylic acid methyl ester
CID 118432203
ethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate
CID 118432206
4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid
CID 118432307
2-[(5R)-4,4,7-trifluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepin-5-yl]acetic acid
CID 129200347

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-fluoro-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid?
The IUPAC name of 1-benzylsulfonyl-4-fluoro-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid (CID 151629973) is 1-benzylsulfonyl-4-fluoro-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid.
What is the SMILES notation for 1-benzylsulfonyl-4-fluoro-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid?
The canonical SMILES for 1-benzylsulfonyl-4-fluoro-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid is O=C(O)C1(F)CCN(S(=O)(=O)Cc2ccccc2)c2ccccc2C1.
What is the InChIKey of 1-benzylsulfonyl-4-fluoro-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid?
The InChIKey is QQHOPYVXZASEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S/c19-18(17(21)22)10-11-20(16-9-5-4-8-15(16)12-18)25(23,24)13-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,21,22).
What are the key properties of 1-benzylsulfonyl-4-fluoro-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid?
1-benzylsulfonyl-4-fluoro-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-fluoro-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid is sourced from PubChem (CID 151629973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).