4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylamino]benzoic acid

C30H23NO5S — CID 73167580

IUPAC4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(-c2ccc(C(=O)O)c(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)c2ccccc12
InChIInChI=1S/C30H23NO5S/c1-20-11-17-26(27-10-6-5-9-25(20)27)21-12-18-28(30(32)33)29(19-21)31-37(34,35)24-15-13-23(14-16-24)36-22-7-3-2-4-8-22/h2-19,31H,1H3,(H,32,33)
InChIKeyDEQMGQKUTHTLOR-UHFFFAOYSA-N
MW509.58 g/mol
LogP7.11
Rot. Bonds7

About 4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylamino]benzoic acid

4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylamino]benzoic acid (PubChem CID 73167580) has the molecular formula C30H23NO5S and a molecular weight of 509.58 g/mol. Its IUPAC name is 4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylamino]benzoic acid
PubChem CID73167580
Molecular FormulaC30H23NO5S
Molecular Weight509.58 g/mol
Exact Mass509.13
IUPAC Name4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(-c2ccc(C(=O)O)c(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)c2ccccc12
InChIInChI=1S/C30H23NO5S/c1-20-11-17-26(27-10-6-5-9-25(20)27)21-12-18-28(30(32)33)29(19-21)31-37(34,35)24-15-13-23(14-16-24)36-22-7-3-2-4-8-22/h2-19,31H,1H3,(H,32,33)
InChIKeyDEQMGQKUTHTLOR-UHFFFAOYSA-N
XLogP7.11
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[({2-[3-(Diethylamino)propoxy]phenyl}sulfonyl)amino]-5,6,7,8-tetrahydro-1-naphthalenecarboxylic acid
CID 11633995
4-[1,4-Bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]butanoic acid
CID 134155904
4-[[4-(3,5-Dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
CID 126480788
1-Hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfamoyl]naphthalene-2-carboxylic acid
CID 126480822
1-Hydroxy-4-[(4-naphthalen-1-yloxyphenyl)sulfamoyl]naphthalene-2-carboxylic acid
CID 126480874
3-(4-{4-[(3-Carboxyphenyl)sulfamoyl]phenoxy}benzenesulfonamido)benzoic acid
CID 2268868
4-(4-Methylnaphthalen-1-yl)-2-[[4-(3-morpholin-4-ylpropoxy)phenyl]sulfonylamino]benzoic acid
CID 76310975
2-(Benzenesulfonamido)-4-naphthalen-1-ylbenzoic acid
CID 76325520
2-(Benzenesulfonamido)-4-(4-methylnaphthalen-1-yl)benzoic acid
CID 76325521
4-(4-Methylnaphthalen-1-yl)-2-[(4-pentylphenyl)sulfonylamino]benzoic acid
CID 76336347
2-[1,4-Bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]acetic acid
CID 134135178
3-[1,4-Bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid
CID 134141909

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylamino]benzoic acid (CID 73167580) is 4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylamino]benzoic acid is Cc1ccc(-c2ccc(C(=O)O)c(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)c2ccccc12.
What is the InChIKey of 4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylamino]benzoic acid?
The InChIKey is DEQMGQKUTHTLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23NO5S/c1-20-11-17-26(27-10-6-5-9-25(20)27)21-12-18-28(30(32)33)29(19-21)31-37(34,35)24-15-13-23(14-16-24)36-22-7-3-2-4-8-22/h2-19,31H,1H3,(H,32,33).
What are the key properties of 4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylamino]benzoic acid?
4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylamino]benzoic acid has a molecular weight of 509.58 g/mol, XLogP of 7.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 73167580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).