5-(3-carboxyphenoxy)-2-[(4-cyanophenyl)sulfonylamino]benzoic acid

C21H14N2O7S — CID 71067312

IUPAC5-(3-carboxyphenoxy)-2-[(4-cyanophenyl)sulfonylamino]benzoic acid
SMILESN#Cc1ccc(S(=O)(=O)Nc2ccc(Oc3cccc(C(=O)O)c3)cc2C(=O)O)cc1
InChIInChI=1S/C21H14N2O7S/c22-12-13-4-7-17(8-5-13)31(28,29)23-19-9-6-16(11-18(19)21(26)27)30-15-3-1-2-14(10-15)20(24)25/h1-11,23H,(H,24,25)(H,26,27)
InChIKeyJCTXDZJUVGFRLW-UHFFFAOYSA-N
MW438.42 g/mol
LogP3.55
Rot. Bonds7

About 5-(3-carboxyphenoxy)-2-[(4-cyanophenyl)sulfonylamino]benzoic acid

5-(3-carboxyphenoxy)-2-[(4-cyanophenyl)sulfonylamino]benzoic acid (PubChem CID 71067312) has the molecular formula C21H14N2O7S and a molecular weight of 438.42 g/mol. Its IUPAC name is 5-(3-carboxyphenoxy)-2-[(4-cyanophenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-(3-carboxyphenoxy)-2-[(4-cyanophenyl)sulfonylamino]benzoic acid
PubChem CID71067312
Molecular FormulaC21H14N2O7S
Molecular Weight438.42 g/mol
Exact Mass438.05
IUPAC Name5-(3-carboxyphenoxy)-2-[(4-cyanophenyl)sulfonylamino]benzoic acid
SMILESN#Cc1ccc(S(=O)(=O)Nc2ccc(Oc3cccc(C(=O)O)c3)cc2C(=O)O)cc1
InChIInChI=1S/C21H14N2O7S/c22-12-13-4-7-17(8-5-13)31(28,29)23-19-9-6-16(11-18(19)21(26)27)30-15-3-1-2-14(10-15)20(24)25/h1-11,23H,(H,24,25)(H,26,27)
InChIKeyJCTXDZJUVGFRLW-UHFFFAOYSA-N
XLogP3.55
TPSA153.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-cyanophenyl)sulfonylamino]-4-phenoxybenzoic acid
CID 51135610
3-[(4-cyanophenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 45475653
3-[(4-phenoxyphenyl)sulfonylamino]benzoic acid
CID 44669190
5-[3-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 59566184
2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-pentoxyphenoxy]benzoic acid
CID 59566191
3-[(5-cyano-2-pyridinyl)sulfamoyl]benzoic acid
CID 62353939
5-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 59566201
3-[[4-(4-nitrophenoxy)phenyl]sulfonylamino]benzoic acid
CID 1116085
3-(4-ethylsulfonylphenoxy)benzoic acid
CID 61395541
3-(3-cyano-5-methoxyphenoxy)benzoic acid
CID 103567890
2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2,3-difluorophenyl)methylamino]phenoxy]benzoic acid
CID 44515682
3-[[4-(4-cyanophenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoic acid
CID 71538731

Frequently Asked Questions

What is the IUPAC name of 5-(3-carboxyphenoxy)-2-[(4-cyanophenyl)sulfonylamino]benzoic acid?
The IUPAC name of 5-(3-carboxyphenoxy)-2-[(4-cyanophenyl)sulfonylamino]benzoic acid (CID 71067312) is 5-(3-carboxyphenoxy)-2-[(4-cyanophenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 5-(3-carboxyphenoxy)-2-[(4-cyanophenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 5-(3-carboxyphenoxy)-2-[(4-cyanophenyl)sulfonylamino]benzoic acid is N#Cc1ccc(S(=O)(=O)Nc2ccc(Oc3cccc(C(=O)O)c3)cc2C(=O)O)cc1.
What is the InChIKey of 5-(3-carboxyphenoxy)-2-[(4-cyanophenyl)sulfonylamino]benzoic acid?
The InChIKey is JCTXDZJUVGFRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O7S/c22-12-13-4-7-17(8-5-13)31(28,29)23-19-9-6-16(11-18(19)21(26)27)30-15-3-1-2-14(10-15)20(24)25/h1-11,23H,(H,24,25)(H,26,27).
What are the key properties of 5-(3-carboxyphenoxy)-2-[(4-cyanophenyl)sulfonylamino]benzoic acid?
5-(3-carboxyphenoxy)-2-[(4-cyanophenyl)sulfonylamino]benzoic acid has a molecular weight of 438.42 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carboxyphenoxy)-2-[(4-cyanophenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 71067312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).