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

C13H16FNO3S — CID 80557100

IUPAC4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESCC(C)CNC(=O)CSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H16FNO3S/c1-8(2)6-15-12(16)7-19-11-5-9(13(17)18)3-4-10(11)14/h3-5,8H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyMXGGZNHPFLRREY-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.39
Rot. Bonds6

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

4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 80557100) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID80557100
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESCC(C)CNC(=O)CSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H16FNO3S/c1-8(2)6-15-12(16)7-19-11-5-9(13(17)18)3-4-10(11)14/h3-5,8H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyMXGGZNHPFLRREY-UHFFFAOYSA-N
XLogP2.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557120
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
3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80557243
3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80556427
2-(4-chlorophenyl)sulfanyl-N-(2-methylpropyl)acetamide
CID 875637
3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid
CID 63190192
4-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanylbenzoic acid
CID 82365708
3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 80557073
4-fluoro-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 80554840
3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid
CID 80556531
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-methylpropyl)acetamide
CID 43247404

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid (CID 80557100) is 4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid is CC(C)CNC(=O)CSc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is MXGGZNHPFLRREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-8(2)6-15-12(16)7-19-11-5-9(13(17)18)3-4-10(11)14/h3-5,8H,6-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid?
4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 285.34 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 80557100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).