4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]benzoic acid

C23H23NO5S — CID 1315968

IUPAC4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]benzoic acid
SMILESCCOc1ccc(N(Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H23NO5S/c1-3-29-21-12-10-20(11-13-21)24(16-18-6-8-19(9-7-18)23(25)26)30(27,28)22-14-4-17(2)5-15-22/h4-15H,3,16H2,1-2H3,(H,25,26)
InChIKeyKNSCMCLPUAYOCB-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.49
Rot. Bonds8

About 4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]benzoic acid

4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]benzoic acid (PubChem CID 1315968) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]benzoic acid
PubChem CID1315968
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Name4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]benzoic acid
SMILESCCOc1ccc(N(Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H23NO5S/c1-3-29-21-12-10-20(11-13-21)24(16-18-6-8-19(9-7-18)23(25)26)30(27,28)22-14-4-17(2)5-15-22/h4-15H,3,16H2,1-2H3,(H,25,26)
InChIKeyKNSCMCLPUAYOCB-UHFFFAOYSA-N
XLogP4.49
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]benzoic acid?
The IUPAC name of 4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]benzoic acid (CID 1315968) is 4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]benzoic acid?
The canonical SMILES for 4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]benzoic acid is CCOc1ccc(N(Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]benzoic acid?
The InChIKey is KNSCMCLPUAYOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-3-29-21-12-10-20(11-13-21)24(16-18-6-8-19(9-7-18)23(25)26)30(27,28)22-14-4-17(2)5-15-22/h4-15H,3,16H2,1-2H3,(H,25,26).
What are the key properties of 4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]benzoic acid?
4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]benzoic acid has a molecular weight of 425.51 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]benzoic acid is sourced from PubChem (CID 1315968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).