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

C23H19ClF3NO6S — CID 87838248

IUPAC2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluoroacetic acid
SMILESCOc1ccc(S(=O)(=O)N(c2ccc(Cl)cc2Cc2c(F)cccc2F)C(F)C(=O)O)cc1OC
InChIInChI=1S/C23H19ClF3NO6S/c1-33-20-9-7-15(12-21(20)34-2)35(31,32)28(22(27)23(29)30)19-8-6-14(24)10-13(19)11-16-17(25)4-3-5-18(16)26/h3-10,12,22H,11H2,1-2H3,(H,29,30)
InChIKeyHMIHTTRZHIBXEX-UHFFFAOYSA-N
MW529.92 g/mol
LogP4.80
Rot. Bonds9

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

2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluoroacetic acid (PubChem CID 87838248) has the molecular formula C23H19ClF3NO6S and a molecular weight of 529.92 g/mol. Its IUPAC name is 2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluoroacetic acid
PubChem CID87838248
Molecular FormulaC23H19ClF3NO6S
Molecular Weight529.92 g/mol
Exact Mass529.06
IUPAC Name2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluoroacetic acid
SMILESCOc1ccc(S(=O)(=O)N(c2ccc(Cl)cc2Cc2c(F)cccc2F)C(F)C(=O)O)cc1OC
InChIInChI=1S/C23H19ClF3NO6S/c1-33-20-9-7-15(12-21(20)34-2)35(31,32)28(22(27)23(29)30)19-8-6-14(24)10-13(19)11-16-17(25)4-3-5-18(16)26/h3-10,12,22H,11H2,1-2H3,(H,29,30)
InChIKeyHMIHTTRZHIBXEX-UHFFFAOYSA-N
XLogP4.80
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.92
LogP ≤ 54.80
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-fluoroacetic acid?
The IUPAC name of 2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluoroacetic acid (CID 87838248) is 2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluoroacetic acid.
What is the SMILES notation for 2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluoroacetic acid?
The canonical SMILES for 2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluoroacetic acid is COc1ccc(S(=O)(=O)N(c2ccc(Cl)cc2Cc2c(F)cccc2F)C(F)C(=O)O)cc1OC.
What is the InChIKey of 2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluoroacetic acid?
The InChIKey is HMIHTTRZHIBXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3NO6S/c1-33-20-9-7-15(12-21(20)34-2)35(31,32)28(22(27)23(29)30)19-8-6-14(24)10-13(19)11-16-17(25)4-3-5-18(16)26/h3-10,12,22H,11H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluoroacetic acid?
2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-2-fluoroacetic acid has a molecular weight of 529.92 g/mol, XLogP of 4.80, 9 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-fluoroacetic acid is sourced from PubChem (CID 87838248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).