2-[4-chloro-3-[3-cyano-5-(1,1-difluoroethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide

C24H19ClF3N3O4S — CID 21079708

IUPAC2-[4-chloro-3-[3-cyano-5-(1,1-difluoroethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
SMILESCc1cc(S(N)(=O)=O)ccc1NC(=O)Cc1ccc(Cl)c(Oc2cc(C#N)cc(C(C)(F)F)c2)c1F
InChIInChI=1S/C24H19ClF3N3O4S/c1-13-7-18(36(30,33)34)4-6-20(13)31-21(32)10-15-3-5-19(25)23(22(15)26)35-17-9-14(12-29)8-16(11-17)24(2,27)28/h3-9,11H,10H2,1-2H3,(H,31,32)(H2,30,33,34)
InChIKeyVYWBTLZACVYGFI-UHFFFAOYSA-N
MW537.95 g/mol
LogP5.39
Rot. Bonds7

About 2-[4-chloro-3-[3-cyano-5-(1,1-difluoroethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide

2-[4-chloro-3-[3-cyano-5-(1,1-difluoroethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide (PubChem CID 21079708) has the molecular formula C24H19ClF3N3O4S and a molecular weight of 537.95 g/mol. Its IUPAC name is 2-[4-chloro-3-[3-cyano-5-(1,1-difluoroethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-3-[3-cyano-5-(1,1-difluoroethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
PubChem CID21079708
Molecular FormulaC24H19ClF3N3O4S
Molecular Weight537.95 g/mol
Exact Mass537.07
IUPAC Name2-[4-chloro-3-[3-cyano-5-(1,1-difluoroethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
SMILESCc1cc(S(N)(=O)=O)ccc1NC(=O)Cc1ccc(Cl)c(Oc2cc(C#N)cc(C(C)(F)F)c2)c1F
InChIInChI=1S/C24H19ClF3N3O4S/c1-13-7-18(36(30,33)34)4-6-20(13)31-21(32)10-15-3-5-19(25)23(22(15)26)35-17-9-14(12-29)8-16(11-17)24(2,27)28/h3-9,11H,10H2,1-2H3,(H,31,32)(H2,30,33,34)
InChIKeyVYWBTLZACVYGFI-UHFFFAOYSA-N
XLogP5.39
TPSA122.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.95
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[3-cyano-5-(1,1-difluoroethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[4-chloro-3-[3-cyano-5-(1,1-difluoroethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide (CID 21079708) is 2-[4-chloro-3-[3-cyano-5-(1,1-difluoroethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-3-[3-cyano-5-(1,1-difluoroethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[4-chloro-3-[3-cyano-5-(1,1-difluoroethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide is Cc1cc(S(N)(=O)=O)ccc1NC(=O)Cc1ccc(Cl)c(Oc2cc(C#N)cc(C(C)(F)F)c2)c1F.
What is the InChIKey of 2-[4-chloro-3-[3-cyano-5-(1,1-difluoroethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The InChIKey is VYWBTLZACVYGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O4S/c1-13-7-18(36(30,33)34)4-6-20(13)31-21(32)10-15-3-5-19(25)23(22(15)26)35-17-9-14(12-29)8-16(11-17)24(2,27)28/h3-9,11H,10H2,1-2H3,(H,31,32)(H2,30,33,34).
What are the key properties of 2-[4-chloro-3-[3-cyano-5-(1,1-difluoroethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
2-[4-chloro-3-[3-cyano-5-(1,1-difluoroethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide has a molecular weight of 537.95 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[3-cyano-5-(1,1-difluoroethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 21079708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).