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

C23H16ClF4N3O4S — CID 21079716

IUPAC2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
SMILESCc1cc(S(N)(=O)=O)ccc1NC(=O)Cc1ccc(Cl)c(Oc2cc(C#N)cc(C(F)(F)F)c2)c1F
InChIInChI=1S/C23H16ClF4N3O4S/c1-12-6-17(36(30,33)34)3-5-19(12)31-20(32)9-14-2-4-18(24)22(21(14)25)35-16-8-13(11-29)7-15(10-16)23(26,27)28/h2-8,10H,9H2,1H3,(H,31,32)(H2,30,33,34)
InChIKeyBWMQSTDFTPRIHQ-UHFFFAOYSA-N
MW541.91 g/mol
LogP5.30
Rot. Bonds6

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

2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide (PubChem CID 21079716) has the molecular formula C23H16ClF4N3O4S and a molecular weight of 541.91 g/mol. Its IUPAC name is 2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
PubChem CID21079716
Molecular FormulaC23H16ClF4N3O4S
Molecular Weight541.91 g/mol
Exact Mass541.05
IUPAC Name2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
SMILESCc1cc(S(N)(=O)=O)ccc1NC(=O)Cc1ccc(Cl)c(Oc2cc(C#N)cc(C(F)(F)F)c2)c1F
InChIInChI=1S/C23H16ClF4N3O4S/c1-12-6-17(36(30,33)34)3-5-19(12)31-20(32)9-14-2-4-18(24)22(21(14)25)35-16-8-13(11-29)7-15(10-16)23(26,27)28/h2-8,10H,9H2,1H3,(H,31,32)(H2,30,33,34)
InChIKeyBWMQSTDFTPRIHQ-UHFFFAOYSA-N
XLogP5.30
TPSA122.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.91
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-chloro-4-(3,5-dicyanophenoxy)phenyl]-N-(4-sulfamoylphenyl)acetamide
CID 16223865
2-[3-chloro-4-(3,5-dicyanophenoxy)phenyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 49768055
2-[3-chloro-4-(3,5-dicyanophenoxy)phenyl]-N-[4-(1-piperidylsulfonyl)phenyl]acetamide
CID 49768056
2-[3-chloro-4-(2-chloro-5-cyano-phenoxy)phenyl]-N-(4-sulfamoylphenyl)acetamide
CID 49768076
2-[3-chloro-4-(2-chloro-5-cyano-phenoxy)phenyl]-N-(2-methyl-4-sulfamoyl-phenyl)acetamide
CID 49768077
2-[3-chloro-4-(2-chloro-5-cyano-phenoxy)phenyl]-N-(2-chloro-4-sulfamoyl-phenyl)acetamide
CID 49768078
2-[3-chloro-4-(3-chloro-5-cyano-phenoxy)phenyl]-N-(4-sulfamoylphenyl)acetamide
CID 49768079
2-[3-chloro-4-(3-chloro-5-cyano-phenoxy)phenyl]-N-(2-methyl-4-sulfamoyl-phenyl)acetamide
CID 49768080
2-[3-chloro-4-(4-cyano-2-methyl-phenoxy)phenyl]-N-(4-sulfamoylphenyl)acetamide
CID 49768084
2-[3-chloro-4-(4-cyano-2-methyl-phenoxy)phenyl]-N-(2-methyl-4-sulfamoyl-phenyl)acetamide
CID 49768085
2-[4-(3-chloro-5-cyano-phenoxy)-3-methoxy-phenyl]-N-(2-methyl-4-sulfamoyl-phenyl)acetamide
CID 49768093
2-[4-(3-chloro-5-cyano-phenoxy)-2,3-dimethyl-phenyl]-N-(2-methyl-4-sulfamoyl-phenyl)acetamide
CID 49768107

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide (CID 21079716) is 2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)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(F)(F)F)c2)c1F.
What is the InChIKey of 2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The InChIKey is BWMQSTDFTPRIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF4N3O4S/c1-12-6-17(36(30,33)34)3-5-19(12)31-20(32)9-14-2-4-18(24)22(21(14)25)35-16-8-13(11-29)7-15(10-16)23(26,27)28/h2-8,10H,9H2,1H3,(H,31,32)(H2,30,33,34).
What are the key properties of 2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide has a molecular weight of 541.91 g/mol, XLogP of 5.30, 6 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-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 21079716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).