2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid

C16H14FNO3S — CID 25489399

IUPAC2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid
SMILESC[C@@H](Sc1ccccc1C(=O)O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H14FNO3S/c1-10(15(19)18-12-8-6-11(17)7-9-12)22-14-5-3-2-4-13(14)16(20)21/h2-10H,1H3,(H,18,19)(H,20,21)/t10-/m1/s1
InChIKeySRFNPRHSWNNIOL-SNVBAGLBSA-N
MW319.36 g/mol
LogP3.64
Rot. Bonds5

About 2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid

2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid (PubChem CID 25489399) has the molecular formula C16H14FNO3S and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid
PubChem CID25489399
Molecular FormulaC16H14FNO3S
Molecular Weight319.36 g/mol
Exact Mass319.07
IUPAC Name2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid
SMILESC[C@@H](Sc1ccccc1C(=O)O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H14FNO3S/c1-10(15(19)18-12-8-6-11(17)7-9-12)22-14-5-3-2-4-13(14)16(20)21/h2-10H,1H3,(H,18,19)(H,20,21)/t10-/m1/s1
InChIKeySRFNPRHSWNNIOL-SNVBAGLBSA-N
XLogP3.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 17494567
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CID 45282102
2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 43089209
(2S)-2-(2-acetylphenyl)sulfanyl-N-(4-ethylphenyl)propanamide
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2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
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N-(4-fluorophenyl)-2-phenylpropanamide
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CID 7556545
N-phenyl-2-phenylsulfanylpropanamide
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N-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid (CID 25489399) is 2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid is C[C@@H](Sc1ccccc1C(=O)O)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid?
The InChIKey is SRFNPRHSWNNIOL-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H14FNO3S/c1-10(15(19)18-12-8-6-11(17)7-9-12)22-14-5-3-2-4-13(14)16(20)21/h2-10H,1H3,(H,18,19)(H,20,21)/t10-/m1/s1.
What are the key properties of 2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid?
2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid has a molecular weight of 319.36 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid is sourced from PubChem (CID 25489399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).