4-[2-[2-[(2-cyanophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid

C29H32N2O4S — CID 68692458

IUPAC4-[2-[2-[(2-cyanophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid
SMILESCCCCCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C29H32N2O4S/c1-2-3-4-5-10-21-31(36(34,35)28-14-9-7-12-26(28)22-30)27-13-8-6-11-24(27)18-15-23-16-19-25(20-17-23)29(32)33/h6-9,11-14,16-17,19-20H,2-5,10,15,18,21H2,1H3,(H,32,33)
InChIKeyOKBJCRGFZBEVLL-UHFFFAOYSA-N
MW504.65 g/mol
LogP6.21
Rot. Bonds13

About 4-[2-[2-[(2-cyanophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid

4-[2-[2-[(2-cyanophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid (PubChem CID 68692458) has the molecular formula C29H32N2O4S and a molecular weight of 504.65 g/mol. Its IUPAC name is 4-[2-[2-[(2-cyanophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[(2-cyanophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid
PubChem CID68692458
Molecular FormulaC29H32N2O4S
Molecular Weight504.65 g/mol
Exact Mass504.21
IUPAC Name4-[2-[2-[(2-cyanophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid
SMILESCCCCCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C29H32N2O4S/c1-2-3-4-5-10-21-31(36(34,35)28-14-9-7-12-26(28)22-30)27-13-8-6-11-24(27)18-15-23-16-19-25(20-17-23)29(32)33/h6-9,11-14,16-17,19-20H,2-5,10,15,18,21H2,1H3,(H,32,33)
InChIKeyOKBJCRGFZBEVLL-UHFFFAOYSA-N
XLogP6.21
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2-[butyl-(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689101
4-[2-[2-[(4-fluorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid
CID 68689398
4-[2-[2-[butyl-(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688710
4-[2-[2-[butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 11641377
4-[2-[2-[butyl-(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[butyl(naphthalen-1-ylsulfonyl)amino]phenyl]ethyl]benzoic acid
CID 158693022
4-[2-[2-[7-(2,4-difluorophenyl)sulfonylheptylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[heptyl-[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 161447258
4-[2-[2-[(2-butyl-3,4,5,6-tetramethylphenyl)sulfonyl-methylamino]phenyl]ethyl]benzoic acid
CID 87540542
4-[2-[3-[(2-cyanophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 11545943
benzoic acid;N,N-dioctyloctan-1-amine
CID 68632101
(2-cyanophenyl) 4-heptylbenzoate
CID 70614006
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-[2-(hexadecylsulfonylamino)ethyl]benzoic acid
CID 12945832

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(2-cyanophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[(2-cyanophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid (CID 68692458) is 4-[2-[2-[(2-cyanophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[(2-cyanophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[(2-cyanophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid is CCCCCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1C#N.
What is the InChIKey of 4-[2-[2-[(2-cyanophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid?
The InChIKey is OKBJCRGFZBEVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4S/c1-2-3-4-5-10-21-31(36(34,35)28-14-9-7-12-26(28)22-30)27-13-8-6-11-24(27)18-15-23-16-19-25(20-17-23)29(32)33/h6-9,11-14,16-17,19-20H,2-5,10,15,18,21H2,1H3,(H,32,33).
What are the key properties of 4-[2-[2-[(2-cyanophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid?
4-[2-[2-[(2-cyanophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid has a molecular weight of 504.65 g/mol, XLogP of 6.21, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(2-cyanophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 68692458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).