4-[2-[3-[(2-cyanophenyl)sulfonylamino]phenyl]ethyl]benzoic acid

C22H18N2O4S — CID 11545943

IUPAC4-[2-[3-[(2-cyanophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESN#Cc1ccccc1S(=O)(=O)Nc1cccc(CCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C22H18N2O4S/c23-15-19-5-1-2-7-21(19)29(27,28)24-20-6-3-4-17(14-20)9-8-16-10-12-18(13-11-16)22(25)26/h1-7,10-14,24H,8-9H2,(H,25,26)
InChIKeyLKXCCNRGKUIYDI-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.84
Rot. Bonds7

About 4-[2-[3-[(2-cyanophenyl)sulfonylamino]phenyl]ethyl]benzoic acid

4-[2-[3-[(2-cyanophenyl)sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 11545943) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-[2-[3-[(2-cyanophenyl)sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-[(2-cyanophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID11545943
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name4-[2-[3-[(2-cyanophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESN#Cc1ccccc1S(=O)(=O)Nc1cccc(CCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C22H18N2O4S/c23-15-19-5-1-2-7-21(19)29(27,28)24-20-6-3-4-17(14-20)9-8-16-10-12-18(13-11-16)22(25)26/h1-7,10-14,24H,8-9H2,(H,25,26)
InChIKeyLKXCCNRGKUIYDI-UHFFFAOYSA-N
XLogP3.84
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688791
4-[2-[4-[(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689846
N-(4-acetylphenyl)-2-cyanobenzenesulfonamide
CID 40655133
2-cyano-N-(2-phenylethyl)benzenesulfonamide
CID 3500877
3-[2-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689417
2-[3-[(2-hydroxyphenyl)sulfonylamino]phenyl]acetic acid
CID 23061993
4-[[3-(phenoxymethyl)phenyl]sulfamoyl]benzoic acid
CID 154858217
4-[2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 159129697
3-[2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688304
5-[[3-(hydroxymethyl)phenyl]sulfamoyl]thiophene-3-carboxylic acid
CID 43229124
4-[[3-(diphenylphosphorylmethyl)phenyl]sulfamoyl]benzoic acid
CID 2041723
3-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688702

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(2-cyanophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3-[(2-cyanophenyl)sulfonylamino]phenyl]ethyl]benzoic acid (CID 11545943) is 4-[2-[3-[(2-cyanophenyl)sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-[(2-cyanophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-[(2-cyanophenyl)sulfonylamino]phenyl]ethyl]benzoic acid is N#Cc1ccccc1S(=O)(=O)Nc1cccc(CCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-[3-[(2-cyanophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is LKXCCNRGKUIYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c23-15-19-5-1-2-7-21(19)29(27,28)24-20-6-3-4-17(14-20)9-8-16-10-12-18(13-11-16)22(25)26/h1-7,10-14,24H,8-9H2,(H,25,26).
What are the key properties of 4-[2-[3-[(2-cyanophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
4-[2-[3-[(2-cyanophenyl)sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 406.46 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(2-cyanophenyl)sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 11545943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).