4-[2-[2-[7-(2,4-difluorophenyl)sulfonylheptylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[heptyl-[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid

C57H63F5N2O8S2 — CID 161447258

IUPAC4-[2-[2-[7-(2,4-difluorophenyl)sulfonylheptylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[heptyl-[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCCCCCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1C(F)(F)F.O=C(O)c1ccc(CCc2ccccc2NCCCCCCCS(=O)(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C29H32F3NO4S.C28H31F2NO4S/c1-2-3-4-5-10-21-33(38(36,37)27-14-9-7-12-25(27)29(30,31)32)26-13-8-6-11-23(26)18-15-22-16-19-24(20-17-22)28(34)35;29-24-16-17-27(25(30)20-24)36(34,35)19-7-3-1-2-6-18-31-26-9-5-4-8-22(26)13-10-21-11-14-23(15-12-21)28(32)33/h6-9,11-14,16-17,19-20H,2-5,10,15,18,21H2,1H3,(H,34,35);4-5,8-9,11-12,14-17,20,31H,1-3,6-7,10,13,18-19H2,(H,32,33)
InChIKeyWABCIZFCLRLGMK-UHFFFAOYSA-N
MW1063.26 g/mol
LogP13.64
Rot. Bonds27

About 4-[2-[2-[7-(2,4-difluorophenyl)sulfonylheptylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[heptyl-[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid

4-[2-[2-[7-(2,4-difluorophenyl)sulfonylheptylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[heptyl-[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 161447258) has the molecular formula C57H63F5N2O8S2 and a molecular weight of 1063.26 g/mol. Its IUPAC name is 4-[2-[2-[7-(2,4-difluorophenyl)sulfonylheptylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[heptyl-[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[7-(2,4-difluorophenyl)sulfonylheptylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[heptyl-[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID161447258
Molecular FormulaC57H63F5N2O8S2
Molecular Weight1063.26 g/mol
Exact Mass1062.39
IUPAC Name4-[2-[2-[7-(2,4-difluorophenyl)sulfonylheptylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[heptyl-[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCCCCCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1C(F)(F)F.O=C(O)c1ccc(CCc2ccccc2NCCCCCCCS(=O)(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C29H32F3NO4S.C28H31F2NO4S/c1-2-3-4-5-10-21-33(38(36,37)27-14-9-7-12-25(27)29(30,31)32)26-13-8-6-11-23(26)18-15-22-16-19-24(20-17-22)28(34)35;29-24-16-17-27(25(30)20-24)36(34,35)19-7-3-1-2-6-18-31-26-9-5-4-8-22(26)13-10-21-11-14-23(15-12-21)28(32)33/h6-9,11-14,16-17,19-20H,2-5,10,15,18,21H2,1H3,(H,34,35);4-5,8-9,11-12,14-17,20,31H,1-3,6-7,10,13,18-19H2,(H,32,33)
InChIKeyWABCIZFCLRLGMK-UHFFFAOYSA-N
XLogP13.64
TPSA158.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.26
LogP ≤ 513.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-[2-[7-(2,4-difluorophenyl)sulfonylheptylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[heptyl-[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[2-[(4-fluorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid
CID 68689398
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-[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
1-butylsulfonyl-2-(trifluoromethyl)benzene
CID 137474022
3-[2-[2-(hexadecylsulfonylamino)phenyl]ethyl]benzoic acid
CID 68691257
4-fluoro-3-(heptylamino)benzoic acid
CID 43728150
3-[3-[2-[(2,4-difluorophenyl)sulfonylamino]phenyl]propyl]benzoic acid
CID 68691946
4-[2-(hexadecylsulfonylamino)ethyl]benzoic acid
CID 12945832
3-ethylsulfonyl-4-(hexylamino)benzoic acid
CID 165109851

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[7-(2,4-difluorophenyl)sulfonylheptylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[heptyl-[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 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) is 4-[2-[2-[7-(2,4-difluorophenyl)sulfonylheptylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[heptyl-[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[7-(2,4-difluorophenyl)sulfonylheptylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[heptyl-[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[7-(2,4-difluorophenyl)sulfonylheptylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[heptyl-[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid is CCCCCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1C(F)(F)F.O=C(O)c1ccc(CCc2ccccc2NCCCCCCCS(=O)(=O)c2ccc(F)cc2F)cc1.
What is the InChIKey of 4-[2-[2-[7-(2,4-difluorophenyl)sulfonylheptylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[heptyl-[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is WABCIZFCLRLGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO4S.C28H31F2NO4S/c1-2-3-4-5-10-21-33(38(36,37)27-14-9-7-12-25(27)29(30,31)32)26-13-8-6-11-23(26)18-15-22-16-19-24(20-17-22)28(34)35;29-24-16-17-27(25(30)20-24)36(34,35)19-7-3-1-2-6-18-31-26-9-5-4-8-22(26)13-10-21-11-14-23(15-12-21)28(32)33/h6-9,11-14,16-17,19-20H,2-5,10,15,18,21H2,1H3,(H,34,35);4-5,8-9,11-12,14-17,20,31H,1-3,6-7,10,13,18-19H2,(H,32,33).
What are the key properties of 4-[2-[2-[7-(2,4-difluorophenyl)sulfonylheptylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[heptyl-[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
4-[2-[2-[7-(2,4-difluorophenyl)sulfonylheptylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[heptyl-[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 1063.26 g/mol, XLogP of 13.64, 27 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[7-(2,4-difluorophenyl)sulfonylheptylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[heptyl-[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 161447258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).