3-[4-[(5-acetamido-2-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid

C26H22N2O4S — CID 118964376

IUPAC3-[4-[(5-acetamido-2-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid
SMILESCC(=O)Nc1ccc(C)c(S(=O)Nc2ccc(-c3cccc(C(=O)O)c3)c3ccccc23)c1
InChIInChI=1S/C26H22N2O4S/c1-16-10-11-20(27-17(2)29)15-25(16)33(32)28-24-13-12-21(22-8-3-4-9-23(22)24)18-6-5-7-19(14-18)26(30)31/h3-15,28H,1-2H3,(H,27,29)(H,30,31)
InChIKeyVNMFPIXPMHBQGI-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.61
Rot. Bonds6

About 3-[4-[(5-acetamido-2-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid

3-[4-[(5-acetamido-2-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid (PubChem CID 118964376) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-[4-[(5-acetamido-2-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(5-acetamido-2-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid
PubChem CID118964376
Molecular FormulaC26H22N2O4S
Molecular Weight458.54 g/mol
Exact Mass458.13
IUPAC Name3-[4-[(5-acetamido-2-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid
SMILESCC(=O)Nc1ccc(C)c(S(=O)Nc2ccc(-c3cccc(C(=O)O)c3)c3ccccc23)c1
InChIInChI=1S/C26H22N2O4S/c1-16-10-11-20(27-17(2)29)15-25(16)33(32)28-24-13-12-21(22-8-3-4-9-23(22)24)18-6-5-7-19(14-18)26(30)31/h3-15,28H,1-2H3,(H,27,29)(H,30,31)
InChIKeyVNMFPIXPMHBQGI-UHFFFAOYSA-N
XLogP5.61
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(4-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid
CID 118964357
3-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinylamino]naphthalen-1-yl]benzoic acid
CID 118964372
3-[4-[(4-methylphenyl)sulfonylamino]naphthalen-1-yl]benzoic acid
CID 118952599
4-(3-acetamidophenyl)-3-fluorobenzoic acid
CID 53227028
3-(3-carboxyphenyl)-2,6-dimethylbenzoic acid
CID 67930218
3-(2,5-dimethylphenyl)benzoic acid
CID 39246828
N-(4-acetamidophenyl)-3-phenylbenzamide
CID 117092873
3-[6-(3-acetamidophenyl)pyrazin-2-yl]benzoic acid
CID 126473086
N-[2-(3-acetylphenyl)-4-chlorophenyl]acetamide
CID 56708887
3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 68949773
3-(2-chloro-4,5-dimethylphenyl)benzoic acid
CID 115484300
N-(3-benzoyl-5-phenylphenyl)acetamide
CID 59842795

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-acetamido-2-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid?
The IUPAC name of 3-[4-[(5-acetamido-2-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid (CID 118964376) is 3-[4-[(5-acetamido-2-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[(5-acetamido-2-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[(5-acetamido-2-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid is CC(=O)Nc1ccc(C)c(S(=O)Nc2ccc(-c3cccc(C(=O)O)c3)c3ccccc23)c1.
What is the InChIKey of 3-[4-[(5-acetamido-2-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid?
The InChIKey is VNMFPIXPMHBQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-16-10-11-20(27-17(2)29)15-25(16)33(32)28-24-13-12-21(22-8-3-4-9-23(22)24)18-6-5-7-19(14-18)26(30)31/h3-15,28H,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 3-[4-[(5-acetamido-2-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid?
3-[4-[(5-acetamido-2-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid has a molecular weight of 458.54 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-acetamido-2-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid is sourced from PubChem (CID 118964376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).