4-fluoro-2-(2-methylazepan-1-yl)sulfonylbenzoic acid

C14H18FNO4S — CID 102919549

IUPAC4-fluoro-2-(2-methylazepan-1-yl)sulfonylbenzoic acid
SMILESCC1CCCCCN1S(=O)(=O)c1cc(F)ccc1C(=O)O
InChIInChI=1S/C14H18FNO4S/c1-10-5-3-2-4-8-16(10)21(19,20)13-9-11(15)6-7-12(13)14(17)18/h6-7,9-10H,2-5,8H2,1H3,(H,17,18)
InChIKeyLUCPBWCGXHIBRL-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.48
Rot. Bonds3

About 4-fluoro-2-(2-methylazepan-1-yl)sulfonylbenzoic acid

4-fluoro-2-(2-methylazepan-1-yl)sulfonylbenzoic acid (PubChem CID 102919549) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-fluoro-2-(2-methylazepan-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-2-(2-methylazepan-1-yl)sulfonylbenzoic acid
PubChem CID102919549
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name4-fluoro-2-(2-methylazepan-1-yl)sulfonylbenzoic acid
SMILESCC1CCCCCN1S(=O)(=O)c1cc(F)ccc1C(=O)O
InChIInChI=1S/C14H18FNO4S/c1-10-5-3-2-4-8-16(10)21(19,20)13-9-11(15)6-7-12(13)14(17)18/h6-7,9-10H,2-5,8H2,1H3,(H,17,18)
InChIKeyLUCPBWCGXHIBRL-UHFFFAOYSA-N
XLogP2.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-fluoro-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
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(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
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2,5-difluoro-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide
CID 19684545
2-[cyclopentyl(methyl)sulfamoyl]-4-fluorobenzoic acid
CID 102919407
3-amino-4-(2-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 81470807
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-methylazepane
CID 107327191
1-(2,4-difluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742376
4-ethyl-3-(2-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 43311471
4-fluoro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzoic acid
CID 102919520

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(2-methylazepan-1-yl)sulfonylbenzoic acid?
The IUPAC name of 4-fluoro-2-(2-methylazepan-1-yl)sulfonylbenzoic acid (CID 102919549) is 4-fluoro-2-(2-methylazepan-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-fluoro-2-(2-methylazepan-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-fluoro-2-(2-methylazepan-1-yl)sulfonylbenzoic acid is CC1CCCCCN1S(=O)(=O)c1cc(F)ccc1C(=O)O.
What is the InChIKey of 4-fluoro-2-(2-methylazepan-1-yl)sulfonylbenzoic acid?
The InChIKey is LUCPBWCGXHIBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-10-5-3-2-4-8-16(10)21(19,20)13-9-11(15)6-7-12(13)14(17)18/h6-7,9-10H,2-5,8H2,1H3,(H,17,18).
What are the key properties of 4-fluoro-2-(2-methylazepan-1-yl)sulfonylbenzoic acid?
4-fluoro-2-(2-methylazepan-1-yl)sulfonylbenzoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(2-methylazepan-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 102919549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).