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

C24H19NO4S — CID 118952599

IUPAC3-[4-[(4-methylphenyl)sulfonylamino]naphthalen-1-yl]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3cccc(C(=O)O)c3)c3ccccc23)cc1
InChIInChI=1S/C24H19NO4S/c1-16-9-11-19(12-10-16)30(28,29)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)
InChIKeyAFNPYQHDSJTTCJ-UHFFFAOYSA-N
MW417.49 g/mol
LogP5.31
Rot. Bonds5

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

3-[4-[(4-methylphenyl)sulfonylamino]naphthalen-1-yl]benzoic acid (PubChem CID 118952599) has the molecular formula C24H19NO4S and a molecular weight of 417.49 g/mol. Its IUPAC name is 3-[4-[(4-methylphenyl)sulfonylamino]naphthalen-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(4-methylphenyl)sulfonylamino]naphthalen-1-yl]benzoic acid
PubChem CID118952599
Molecular FormulaC24H19NO4S
Molecular Weight417.49 g/mol
Exact Mass417.10
IUPAC Name3-[4-[(4-methylphenyl)sulfonylamino]naphthalen-1-yl]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3cccc(C(=O)O)c3)c3ccccc23)cc1
InChIInChI=1S/C24H19NO4S/c1-16-9-11-19(12-10-16)30(28,29)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)
InChIKeyAFNPYQHDSJTTCJ-UHFFFAOYSA-N
XLogP5.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(4-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid
CID 118964357
3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 169370314
3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756
N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-4-methylbenzenesulfonamide
CID 169371037
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50767053
N-[5-(benzenesulfonamido)naphthalen-1-yl]benzenesulfonamide
CID 3389796
3-[(2-chloro-5-methylphenyl)sulfamoyl]benzoic acid
CID 103768285
N-(5-methoxy-2-phenylphenyl)-4-methylbenzenesulfonamide
CID 169370137
3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid
CID 58896785
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 170548847

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methylphenyl)sulfonylamino]naphthalen-1-yl]benzoic acid?
The IUPAC name of 3-[4-[(4-methylphenyl)sulfonylamino]naphthalen-1-yl]benzoic acid (CID 118952599) is 3-[4-[(4-methylphenyl)sulfonylamino]naphthalen-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[(4-methylphenyl)sulfonylamino]naphthalen-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[(4-methylphenyl)sulfonylamino]naphthalen-1-yl]benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(-c3cccc(C(=O)O)c3)c3ccccc23)cc1.
What is the InChIKey of 3-[4-[(4-methylphenyl)sulfonylamino]naphthalen-1-yl]benzoic acid?
The InChIKey is AFNPYQHDSJTTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4S/c1-16-9-11-19(12-10-16)30(28,29)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)sulfonylamino]naphthalen-1-yl]benzoic acid?
3-[4-[(4-methylphenyl)sulfonylamino]naphthalen-1-yl]benzoic acid has a molecular weight of 417.49 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methylphenyl)sulfonylamino]naphthalen-1-yl]benzoic acid is sourced from PubChem (CID 118952599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).