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

C28H32FNO4S — CID 68689398

IUPAC4-[2-[2-[(4-fluorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid
SMILESCCCCCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H32FNO4S/c1-2-3-4-5-8-21-30(35(33,34)26-19-17-25(29)18-20-26)27-10-7-6-9-23(27)14-11-22-12-15-24(16-13-22)28(31)32/h6-7,9-10,12-13,15-20H,2-5,8,11,14,21H2,1H3,(H,31,32)
InChIKeyLZCIVTPQXPWEEF-UHFFFAOYSA-N
MW497.63 g/mol
LogP6.47
Rot. Bonds13

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

4-[2-[2-[(4-fluorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid (PubChem CID 68689398) has the molecular formula C28H32FNO4S and a molecular weight of 497.63 g/mol. Its IUPAC name is 4-[2-[2-[(4-fluorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[(4-fluorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid
PubChem CID68689398
Molecular FormulaC28H32FNO4S
Molecular Weight497.63 g/mol
Exact Mass497.20
IUPAC Name4-[2-[2-[(4-fluorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid
SMILESCCCCCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H32FNO4S/c1-2-3-4-5-8-21-30(35(33,34)26-19-17-25(29)18-20-26)27-10-7-6-9-23(27)14-11-22-12-15-24(16-13-22)28(31)32/h6-7,9-10,12-13,15-20H,2-5,8,11,14,21H2,1H3,(H,31,32)
InChIKeyLZCIVTPQXPWEEF-UHFFFAOYSA-N
XLogP6.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.63
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-[butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 11641377
4-[2-[2-[butyl-(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688710
4-[2-[2-[butyl-(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689101
4-[2-[2-[(2-cyanophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid
CID 68692458
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-[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-fluoro-N,N-dihexylbenzenesulfonamide
CID 3650162
4-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]benzoic acid
CID 67529306
4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]benzoic acid
CID 50894343
benzoic acid;N,N-dioctyloctan-1-amine
CID 68632101
tert-butyl N-decyl-N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate
CID 19757897

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(4-fluorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[(4-fluorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid (CID 68689398) is 4-[2-[2-[(4-fluorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[(4-fluorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[(4-fluorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid is CCCCCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-[2-[2-[(4-fluorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid?
The InChIKey is LZCIVTPQXPWEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO4S/c1-2-3-4-5-8-21-30(35(33,34)26-19-17-25(29)18-20-26)27-10-7-6-9-23(27)14-11-22-12-15-24(16-13-22)28(31)32/h6-7,9-10,12-13,15-20H,2-5,8,11,14,21H2,1H3,(H,31,32).
What are the key properties of 4-[2-[2-[(4-fluorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid?
4-[2-[2-[(4-fluorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid has a molecular weight of 497.63 g/mol, XLogP of 6.47, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(4-fluorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 68689398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).