3-[(4-cyanophenyl)sulfonylamino]-4-phenoxybenzoic acid

C20H14N2O5S — CID 51135610

IUPAC3-[(4-cyanophenyl)sulfonylamino]-4-phenoxybenzoic acid
SMILESN#Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2Oc2ccccc2)cc1
InChIInChI=1S/C20H14N2O5S/c21-13-14-6-9-17(10-7-14)28(25,26)22-18-12-15(20(23)24)8-11-19(18)27-16-4-2-1-3-5-16/h1-12,22H,(H,23,24)
InChIKeyBMAOCUHNSLISQZ-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.85
Rot. Bonds6

About 3-[(4-cyanophenyl)sulfonylamino]-4-phenoxybenzoic acid

3-[(4-cyanophenyl)sulfonylamino]-4-phenoxybenzoic acid (PubChem CID 51135610) has the molecular formula C20H14N2O5S and a molecular weight of 394.41 g/mol. Its IUPAC name is 3-[(4-cyanophenyl)sulfonylamino]-4-phenoxybenzoic acid.

Molecular Properties

Compound Name3-[(4-cyanophenyl)sulfonylamino]-4-phenoxybenzoic acid
PubChem CID51135610
Molecular FormulaC20H14N2O5S
Molecular Weight394.41 g/mol
Exact Mass394.06
IUPAC Name3-[(4-cyanophenyl)sulfonylamino]-4-phenoxybenzoic acid
SMILESN#Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2Oc2ccccc2)cc1
InChIInChI=1S/C20H14N2O5S/c21-13-14-6-9-17(10-7-14)28(25,26)22-18-12-15(20(23)24)8-11-19(18)27-16-4-2-1-3-5-16/h1-12,22H,(H,23,24)
InChIKeyBMAOCUHNSLISQZ-UHFFFAOYSA-N
XLogP3.85
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-carboxyphenoxy)-2-[(4-cyanophenyl)sulfonylamino]benzoic acid
CID 71067312
3-[(5-carboxy-2-methoxyphenyl)sulfonylamino]-4-phenoxybenzoic acid
CID 56507584
3-[(5-chloro-2-phenoxyphenyl)sulfamoyl]benzoic acid
CID 45464935
3-[(4-cyanophenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 45475653
3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid
CID 11308016
4-(4-cyanophenoxy)-3-methylbenzoic acid
CID 55040112
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
N-[4-[(5-chloro-2-phenoxyphenyl)sulfamoyl]phenyl]acetamide
CID 2205494
3-[(4-phenoxyphenyl)sulfonylamino]benzoic acid
CID 44669190
2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]acetic acid
CID 31475850
methyl 2-[4-[(5-chloro-2-phenoxyphenyl)sulfamoyl]phenoxy]acetate
CID 126252916
N-[2-methoxy-5-[(2-phenoxyphenyl)sulfamoyl]phenyl]acetamide
CID 71903158

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenyl)sulfonylamino]-4-phenoxybenzoic acid?
The IUPAC name of 3-[(4-cyanophenyl)sulfonylamino]-4-phenoxybenzoic acid (CID 51135610) is 3-[(4-cyanophenyl)sulfonylamino]-4-phenoxybenzoic acid.
What is the SMILES notation for 3-[(4-cyanophenyl)sulfonylamino]-4-phenoxybenzoic acid?
The canonical SMILES for 3-[(4-cyanophenyl)sulfonylamino]-4-phenoxybenzoic acid is N#Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2Oc2ccccc2)cc1.
What is the InChIKey of 3-[(4-cyanophenyl)sulfonylamino]-4-phenoxybenzoic acid?
The InChIKey is BMAOCUHNSLISQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O5S/c21-13-14-6-9-17(10-7-14)28(25,26)22-18-12-15(20(23)24)8-11-19(18)27-16-4-2-1-3-5-16/h1-12,22H,(H,23,24).
What are the key properties of 3-[(4-cyanophenyl)sulfonylamino]-4-phenoxybenzoic acid?
3-[(4-cyanophenyl)sulfonylamino]-4-phenoxybenzoic acid has a molecular weight of 394.41 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenyl)sulfonylamino]-4-phenoxybenzoic acid is sourced from PubChem (CID 51135610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).