3-methyl-5-phenyl-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]benzoic acid

C25H20N2O5S — CID 23506766

IUPAC3-methyl-5-phenyl-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]benzoic acid
SMILESCc1cc(-c2ccccc2)cc(C(=O)O)c1NS(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIInChI=1S/C25H20N2O5S/c1-17-15-19(18-5-3-2-4-6-18)16-23(25(28)29)24(17)27-33(30,31)22-9-7-20(8-10-22)32-21-11-13-26-14-12-21/h2-16,27H,1H3,(H,28,29)
InChIKeyNKODLTMTICLGHP-UHFFFAOYSA-N
MW460.51 g/mol
LogP5.35
Rot. Bonds7

About 3-methyl-5-phenyl-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]benzoic acid

3-methyl-5-phenyl-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]benzoic acid (PubChem CID 23506766) has the molecular formula C25H20N2O5S and a molecular weight of 460.51 g/mol. Its IUPAC name is 3-methyl-5-phenyl-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-methyl-5-phenyl-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]benzoic acid
PubChem CID23506766
Molecular FormulaC25H20N2O5S
Molecular Weight460.51 g/mol
Exact Mass460.11
IUPAC Name3-methyl-5-phenyl-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]benzoic acid
SMILESCc1cc(-c2ccccc2)cc(C(=O)O)c1NS(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIInChI=1S/C25H20N2O5S/c1-17-15-19(18-5-3-2-4-6-18)16-23(25(28)29)24(17)27-33(30,31)22-9-7-20(8-10-22)32-21-11-13-26-14-12-21/h2-16,27H,1H3,(H,28,29)
InChIKeyNKODLTMTICLGHP-UHFFFAOYSA-N
XLogP5.35
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethyl-N-(4-pyridin-4-yloxyphenyl)benzenesulfonamide
CID 49370742
3-methyl-N-(4-pyridin-4-yloxyphenyl)benzenesulfonamide
CID 47088040
methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-phenylphenoxy]benzoate
CID 59566214
3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid
CID 43069587
3-[(4-phenoxyphenyl)sulfonylamino]benzoic acid
CID 44669190
4-phenoxy-N-(4-phenylphenyl)sulfonylbenzamide
CID 53473228
2-[(4-methoxycarbonylphenyl)sulfonylamino]-3-methylbenzoic acid
CID 43069593
5-[ethyl-(4-pyridin-4-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid
CID 69236155
2-[(4-phenoxyphenyl)sulfonylamino]benzamide
CID 46763886
2-[[4-[4-[(2-carboxy-6-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-3-methoxybenzoic acid
CID 11250505
4-methyl-N-(3-pyridin-4-ylphenyl)benzenesulfonamide
CID 169371905
N-(4-chloro-2,6-dimethylphenyl)benzenesulfonamide
CID 3370012

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-phenyl-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 3-methyl-5-phenyl-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]benzoic acid (CID 23506766) is 3-methyl-5-phenyl-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3-methyl-5-phenyl-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 3-methyl-5-phenyl-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]benzoic acid is Cc1cc(-c2ccccc2)cc(C(=O)O)c1NS(=O)(=O)c1ccc(Oc2ccncc2)cc1.
What is the InChIKey of 3-methyl-5-phenyl-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]benzoic acid?
The InChIKey is NKODLTMTICLGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5S/c1-17-15-19(18-5-3-2-4-6-18)16-23(25(28)29)24(17)27-33(30,31)22-9-7-20(8-10-22)32-21-11-13-26-14-12-21/h2-16,27H,1H3,(H,28,29).
What are the key properties of 3-methyl-5-phenyl-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]benzoic acid?
3-methyl-5-phenyl-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]benzoic acid has a molecular weight of 460.51 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-phenyl-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 23506766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).