4-fluoro-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylbenzoic acid

C14H18FNO3S — CID 80557120

IUPAC4-fluoro-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESCC(C)CCNC(=O)CSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H18FNO3S/c1-9(2)5-6-16-13(17)8-20-12-7-10(14(18)19)3-4-11(12)15/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyWDMOGVLDHGRERW-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.78
Rot. Bonds7

About 4-fluoro-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylbenzoic acid

4-fluoro-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 80557120) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-fluoro-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID80557120
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name4-fluoro-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESCC(C)CCNC(=O)CSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H18FNO3S/c1-9(2)5-6-16-13(17)8-20-12-7-10(14(18)19)3-4-11(12)15/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyWDMOGVLDHGRERW-UHFFFAOYSA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557100
4-fluoro-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 80554840
3-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 80556389
4-fluoro-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557139
4-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanylbenzoic acid
CID 82365708
2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)acetamide
CID 112781367
2-(2-amino-5-methylphenyl)sulfanyl-N-(3-methylbutyl)acetamide
CID 79142633
3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 63189885
4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
CID 80538451
3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80557243
3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80556427
3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 80557073

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 4-fluoro-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylbenzoic acid (CID 80557120) is 4-fluoro-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 4-fluoro-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylbenzoic acid is CC(C)CCNC(=O)CSc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is WDMOGVLDHGRERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-9(2)5-6-16-13(17)8-20-12-7-10(14(18)19)3-4-11(12)15/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-fluoro-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylbenzoic acid?
4-fluoro-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 80557120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).