2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluorobutanoic acid

C25H23ClF3NO6S — CID 68565311

IUPAC2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluorobutanoic acid
SMILESCCC(F)(C(=O)O)N(c1ccc(Cl)cc1Cc1c(F)cccc1F)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H23ClF3NO6S/c1-4-25(29,24(31)32)30(37(33,34)17-9-11-22(35-2)23(14-17)36-3)21-10-8-16(26)12-15(21)13-18-19(27)6-5-7-20(18)28/h5-12,14H,4,13H2,1-3H3,(H,31,32)
InChIKeyPGDWKDAWTODQGT-UHFFFAOYSA-N
MW557.97 g/mol
LogP5.58
Rot. Bonds10

About 2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluorobutanoic acid

2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluorobutanoic acid (PubChem CID 68565311) has the molecular formula C25H23ClF3NO6S and a molecular weight of 557.97 g/mol. Its IUPAC name is 2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluorobutanoic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluorobutanoic acid
PubChem CID68565311
Molecular FormulaC25H23ClF3NO6S
Molecular Weight557.97 g/mol
Exact Mass557.09
IUPAC Name2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluorobutanoic acid
SMILESCCC(F)(C(=O)O)N(c1ccc(Cl)cc1Cc1c(F)cccc1F)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H23ClF3NO6S/c1-4-25(29,24(31)32)30(37(33,34)17-9-11-22(35-2)23(14-17)36-3)21-10-8-16(26)12-15(21)13-18-19(27)6-5-7-20(18)28/h5-12,14H,4,13H2,1-3H3,(H,31,32)
InChIKeyPGDWKDAWTODQGT-UHFFFAOYSA-N
XLogP5.58
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.97
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluorobutanoic acid?
The IUPAC name of 2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluorobutanoic acid (CID 68565311) is 2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluorobutanoic acid.
What is the SMILES notation for 2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluorobutanoic acid?
The canonical SMILES for 2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluorobutanoic acid is CCC(F)(C(=O)O)N(c1ccc(Cl)cc1Cc1c(F)cccc1F)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluorobutanoic acid?
The InChIKey is PGDWKDAWTODQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3NO6S/c1-4-25(29,24(31)32)30(37(33,34)17-9-11-22(35-2)23(14-17)36-3)21-10-8-16(26)12-15(21)13-18-19(27)6-5-7-20(18)28/h5-12,14H,4,13H2,1-3H3,(H,31,32).
What are the key properties of 2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluorobutanoic acid?
2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluorobutanoic acid has a molecular weight of 557.97 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluorobutanoic acid is sourced from PubChem (CID 68565311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).