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

C24H19NO3S — CID 118964357

IUPAC3-[4-[(4-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid
SMILESCc1ccc(S(=O)Nc2ccc(-c3cccc(C(=O)O)c3)c3ccccc23)cc1
InChIInChI=1S/C24H19NO3S/c1-16-9-11-19(12-10-16)29(28)25-23-14-13-20(21-7-2-3-8-22(21)23)17-5-4-6-18(15-17)24(26)27/h2-15,25H,1H3,(H,26,27)
InChIKeyKLVIZCFUMWGCEB-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.65
Rot. Bonds5

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

3-[4-[(4-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid (PubChem CID 118964357) has the molecular formula C24H19NO3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-[4-[(4-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(4-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid
PubChem CID118964357
Molecular FormulaC24H19NO3S
Molecular Weight401.49 g/mol
Exact Mass401.11
IUPAC Name3-[4-[(4-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid
SMILESCc1ccc(S(=O)Nc2ccc(-c3cccc(C(=O)O)c3)c3ccccc23)cc1
InChIInChI=1S/C24H19NO3S/c1-16-9-11-19(12-10-16)29(28)25-23-14-13-20(21-7-2-3-8-22(21)23)17-5-4-6-18(15-17)24(26)27/h2-15,25H,1H3,(H,26,27)
InChIKeyKLVIZCFUMWGCEB-UHFFFAOYSA-N
XLogP5.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[(5-acetamido-2-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid
CID 118964376
3-[4-[(4-methylphenyl)sulfonylamino]naphthalen-1-yl]benzoic acid
CID 118952599
3-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinylamino]naphthalen-1-yl]benzoic acid
CID 118964372
3-(2,5-dimethylphenyl)benzoic acid
CID 39246828
3-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]benzoic acid
CID 54097224
3-[[3-[(4-methylphenyl)carbamoyl]phenyl]sulfinylamino]benzoic acid
CID 143631306
3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 163197733
(S)-N-(2,6-dimethylphenyl)-4-phenylbenzenesulfinamide
CID 171487084
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
3-(3-carboxyphenyl)-2,6-dimethylbenzoic acid
CID 67930218
3-(2-hydroxyphenyl)benzoic acid;hydrochloride
CID 174448662
[4-(4-methylphenyl)sulfinylphenyl]-phenylmethanone
CID 11450048

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid?
The IUPAC name of 3-[4-[(4-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid (CID 118964357) is 3-[4-[(4-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[(4-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[(4-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid is Cc1ccc(S(=O)Nc2ccc(-c3cccc(C(=O)O)c3)c3ccccc23)cc1.
What is the InChIKey of 3-[4-[(4-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid?
The InChIKey is KLVIZCFUMWGCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO3S/c1-16-9-11-19(12-10-16)29(28)25-23-14-13-20(21-7-2-3-8-22(21)23)17-5-4-6-18(15-17)24(26)27/h2-15,25H,1H3,(H,26,27).
What are the key properties of 3-[4-[(4-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid?
3-[4-[(4-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid has a molecular weight of 401.49 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid is sourced from PubChem (CID 118964357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).