2-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanylbenzoic acid

C16H13F2NO4S — CID 5019415

IUPAC2-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)Nc1ccccc1OC(F)F
InChIInChI=1S/C16H13F2NO4S/c17-16(18)23-12-7-3-2-6-11(12)19-14(20)9-24-13-8-4-1-5-10(13)15(21)22/h1-8,16H,9H2,(H,19,20)(H,21,22)
InChIKeyDJVDZLVOLLYFER-UHFFFAOYSA-N
MW353.35 g/mol
LogP3.72
Rot. Bonds7

About 2-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanylbenzoic acid

2-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 5019415) has the molecular formula C16H13F2NO4S and a molecular weight of 353.35 g/mol. Its IUPAC name is 2-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanylbenzoic acid
PubChem CID5019415
Molecular FormulaC16H13F2NO4S
Molecular Weight353.35 g/mol
Exact Mass353.05
IUPAC Name2-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)Nc1ccccc1OC(F)F
InChIInChI=1S/C16H13F2NO4S/c17-16(18)23-12-7-3-2-6-11(12)19-14(20)9-24-13-8-4-1-5-10(13)15(21)22/h1-8,16H,9H2,(H,19,20)(H,21,22)
InChIKeyDJVDZLVOLLYFER-UHFFFAOYSA-N
XLogP3.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(difluoromethoxy)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 2591520
N-[2-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 2994410
N-[2-(difluoromethoxy)phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 2995782
N-[2-(difluoromethoxy)phenyl]-3-hydroxy-3-phenylpropanamide
CID 110883082
N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2660781
N-[2-(difluoromethoxy)phenyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2478888
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 78763109
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 2603803
N-[2-(difluoromethoxy)phenyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 38131882
2-(benzenesulfonyl)-N-[2-(difluoromethoxy)phenyl]acetamide
CID 112779682
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7821391
2-[2-[2-(difluoromethoxy)anilino]-2-oxoethoxy]benzamide
CID 7278808

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanylbenzoic acid (CID 5019415) is 2-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanylbenzoic acid is O=C(CSc1ccccc1C(=O)O)Nc1ccccc1OC(F)F.
What is the InChIKey of 2-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is DJVDZLVOLLYFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO4S/c17-16(18)23-12-7-3-2-6-11(12)19-14(20)9-24-13-8-4-1-5-10(13)15(21)22/h1-8,16H,9H2,(H,19,20)(H,21,22).
What are the key properties of 2-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanylbenzoic acid?
2-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 353.35 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 5019415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).