2-[N-naphthalen-2-ylsulfonyl-3-(trifluoromethyl)anilino]acetic acid

C19H14F3NO4S — CID 100531866

IUPAC2-[N-naphthalen-2-ylsulfonyl-3-(trifluoromethyl)anilino]acetic acid
SMILESO=C(O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C19H14F3NO4S/c20-19(21,22)15-6-3-7-16(11-15)23(12-18(24)25)28(26,27)17-9-8-13-4-1-2-5-14(13)10-17/h1-11H,12H2,(H,24,25)
InChIKeyBIUWHBSXPZOQKJ-UHFFFAOYSA-N
MW409.39 g/mol
LogP4.14
Rot. Bonds5

About 2-[N-naphthalen-2-ylsulfonyl-3-(trifluoromethyl)anilino]acetic acid

2-[N-naphthalen-2-ylsulfonyl-3-(trifluoromethyl)anilino]acetic acid (PubChem CID 100531866) has the molecular formula C19H14F3NO4S and a molecular weight of 409.39 g/mol. Its IUPAC name is 2-[N-naphthalen-2-ylsulfonyl-3-(trifluoromethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-naphthalen-2-ylsulfonyl-3-(trifluoromethyl)anilino]acetic acid
PubChem CID100531866
Molecular FormulaC19H14F3NO4S
Molecular Weight409.39 g/mol
Exact Mass409.06
IUPAC Name2-[N-naphthalen-2-ylsulfonyl-3-(trifluoromethyl)anilino]acetic acid
SMILESO=C(O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C19H14F3NO4S/c20-19(21,22)15-6-3-7-16(11-15)23(12-18(24)25)28(26,27)17-9-8-13-4-1-2-5-14(13)10-17/h1-11H,12H2,(H,24,25)
InChIKeyBIUWHBSXPZOQKJ-UHFFFAOYSA-N
XLogP4.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-naphthalen-1-ylsulfonyl-3-(trifluoromethyl)anilino]acetic acid
CID 86061923
2-(3-ethoxy-N-naphthalen-2-ylsulfonylanilino)acetic acid
CID 100535124
2-(N-[3,5-bis(trifluoromethyl)phenyl]sulfonylanilino)acetic acid
CID 1486690
2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl chloride
CID 50893250
3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid
CID 50893225
N-(2-hydroxyethyl)-N-phenylnaphthalene-2-sulfonamide
CID 38869062
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 30256407
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-methylphenyl)acetamide
CID 30169726
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)acetamide
CID 51344306
2-(3-chloro-2-methyl-N-naphthalen-2-ylsulfonylanilino)acetic acid
CID 100533072
2-[N-(4-acetamidophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 50889320
N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 6615862

Frequently Asked Questions

What is the IUPAC name of 2-[N-naphthalen-2-ylsulfonyl-3-(trifluoromethyl)anilino]acetic acid?
The IUPAC name of 2-[N-naphthalen-2-ylsulfonyl-3-(trifluoromethyl)anilino]acetic acid (CID 100531866) is 2-[N-naphthalen-2-ylsulfonyl-3-(trifluoromethyl)anilino]acetic acid.
What is the SMILES notation for 2-[N-naphthalen-2-ylsulfonyl-3-(trifluoromethyl)anilino]acetic acid?
The canonical SMILES for 2-[N-naphthalen-2-ylsulfonyl-3-(trifluoromethyl)anilino]acetic acid is O=C(O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 2-[N-naphthalen-2-ylsulfonyl-3-(trifluoromethyl)anilino]acetic acid?
The InChIKey is BIUWHBSXPZOQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO4S/c20-19(21,22)15-6-3-7-16(11-15)23(12-18(24)25)28(26,27)17-9-8-13-4-1-2-5-14(13)10-17/h1-11H,12H2,(H,24,25).
What are the key properties of 2-[N-naphthalen-2-ylsulfonyl-3-(trifluoromethyl)anilino]acetic acid?
2-[N-naphthalen-2-ylsulfonyl-3-(trifluoromethyl)anilino]acetic acid has a molecular weight of 409.39 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-naphthalen-2-ylsulfonyl-3-(trifluoromethyl)anilino]acetic acid is sourced from PubChem (CID 100531866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).