2-[[4-(4-methylsulfonylphenyl)-3-phenoxybenzoyl]amino]benzoic acid

C27H21NO6S — CID 11202589

IUPAC2-[[4-(4-methylsulfonylphenyl)-3-phenoxybenzoyl]amino]benzoic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)cc1
InChIInChI=1S/C27H21NO6S/c1-35(32,33)21-14-11-18(12-15-21)22-16-13-19(17-25(22)34-20-7-3-2-4-8-20)26(29)28-24-10-6-5-9-23(24)27(30)31/h2-17H,1H3,(H,28,29)(H,30,31)
InChIKeyJXJPKHLRUJGAMY-UHFFFAOYSA-N
MW487.53 g/mol
LogP5.50
Rot. Bonds7

About 2-[[4-(4-methylsulfonylphenyl)-3-phenoxybenzoyl]amino]benzoic acid

2-[[4-(4-methylsulfonylphenyl)-3-phenoxybenzoyl]amino]benzoic acid (PubChem CID 11202589) has the molecular formula C27H21NO6S and a molecular weight of 487.53 g/mol. Its IUPAC name is 2-[[4-(4-methylsulfonylphenyl)-3-phenoxybenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-(4-methylsulfonylphenyl)-3-phenoxybenzoyl]amino]benzoic acid
PubChem CID11202589
Molecular FormulaC27H21NO6S
Molecular Weight487.53 g/mol
Exact Mass487.11
IUPAC Name2-[[4-(4-methylsulfonylphenyl)-3-phenoxybenzoyl]amino]benzoic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)cc1
InChIInChI=1S/C27H21NO6S/c1-35(32,33)21-14-11-18(12-15-21)22-16-13-19(17-25(22)34-20-7-3-2-4-8-20)26(29)28-24-10-6-5-9-23(24)27(30)31/h2-17H,1H3,(H,28,29)(H,30,31)
InChIKeyJXJPKHLRUJGAMY-UHFFFAOYSA-N
XLogP5.50
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-Phenoxy-4-phenylbenzene)amido]benzoic acid
CID 11177309
(3-Phenoxybenzoylamino)benzoic acid deriv., 24l
CID 11166601
(3-Phenoxybenzoylamino)benzoic acid deriv., 24n
CID 11190026
(3-Phenoxybenzoylamino)benzoic acid deriv., 24j
CID 11201791
(3-Phenoxybenzoylamino)benzoic acid deriv., 24e
CID 11304773
(3-Phenoxybenzoylamino)benzoic acid deriv., 24h
CID 11316956
(3-Phenoxybenzoylamino)benzoic acid deriv., 24p
CID 11362807
(3-Phenoxybenzoylamino)benzoic acid deriv., 24k
CID 11375320
(3-Phenoxybenzoylamino)benzoic acid deriv., 24g
CID 11418865
(3-Phenoxybenzoylamino)benzoic acid deriv., 24d
CID 11454378
4-{4-[(2-Carboxyphenyl)carbamoyl]-2-phenoxyphenyl}benzoic acid
CID 11282420
2-[(3-Decoxybenzoyl)amino]-5-sulfamoylbenzoic acid
CID 91970406

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylsulfonylphenyl)-3-phenoxybenzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-(4-methylsulfonylphenyl)-3-phenoxybenzoyl]amino]benzoic acid (CID 11202589) is 2-[[4-(4-methylsulfonylphenyl)-3-phenoxybenzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-(4-methylsulfonylphenyl)-3-phenoxybenzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-(4-methylsulfonylphenyl)-3-phenoxybenzoyl]amino]benzoic acid is CS(=O)(=O)c1ccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)cc1.
What is the InChIKey of 2-[[4-(4-methylsulfonylphenyl)-3-phenoxybenzoyl]amino]benzoic acid?
The InChIKey is JXJPKHLRUJGAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO6S/c1-35(32,33)21-14-11-18(12-15-21)22-16-13-19(17-25(22)34-20-7-3-2-4-8-20)26(29)28-24-10-6-5-9-23(24)27(30)31/h2-17H,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[[4-(4-methylsulfonylphenyl)-3-phenoxybenzoyl]amino]benzoic acid?
2-[[4-(4-methylsulfonylphenyl)-3-phenoxybenzoyl]amino]benzoic acid has a molecular weight of 487.53 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylsulfonylphenyl)-3-phenoxybenzoyl]amino]benzoic acid is sourced from PubChem (CID 11202589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).