3-(dimethylsulfamoyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide

C24H20F7N3O4S — CID 86670753

IUPAC3-(dimethylsulfamoyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide
SMILESCOc1cc(F)ccc1-c1ccncc1N(CC(F)(F)F)C(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C24H20F7N3O4S/c1-33(2)39(36,37)17-9-14(8-15(10-17)24(29,30)31)22(35)34(13-23(26,27)28)20-12-32-7-6-18(20)19-5-4-16(25)11-21(19)38-3/h4-12H,13H2,1-3H3
InChIKeyMQIDOKRURREUHM-UHFFFAOYSA-N
MW579.49 g/mol
LogP5.37
Rot. Bonds7

About 3-(dimethylsulfamoyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide

3-(dimethylsulfamoyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide (PubChem CID 86670753) has the molecular formula C24H20F7N3O4S and a molecular weight of 579.49 g/mol. Its IUPAC name is 3-(dimethylsulfamoyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(dimethylsulfamoyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide
PubChem CID86670753
Molecular FormulaC24H20F7N3O4S
Molecular Weight579.49 g/mol
Exact Mass579.11
IUPAC Name3-(dimethylsulfamoyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide
SMILESCOc1cc(F)ccc1-c1ccncc1N(CC(F)(F)F)C(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C24H20F7N3O4S/c1-33(2)39(36,37)17-9-14(8-15(10-17)24(29,30)31)22(35)34(13-23(26,27)28)20-12-32-7-6-18(20)19-5-4-16(25)11-21(19)38-3/h4-12H,13H2,1-3H3
InChIKeyMQIDOKRURREUHM-UHFFFAOYSA-N
XLogP5.37
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.49
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylsulfamoyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-(dimethylsulfamoyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide (CID 86670753) is 3-(dimethylsulfamoyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(dimethylsulfamoyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(dimethylsulfamoyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide is COc1cc(F)ccc1-c1ccncc1N(CC(F)(F)F)C(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 3-(dimethylsulfamoyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide?
The InChIKey is MQIDOKRURREUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F7N3O4S/c1-33(2)39(36,37)17-9-14(8-15(10-17)24(29,30)31)22(35)34(13-23(26,27)28)20-12-32-7-6-18(20)19-5-4-16(25)11-21(19)38-3/h4-12H,13H2,1-3H3.
What are the key properties of 3-(dimethylsulfamoyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide?
3-(dimethylsulfamoyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide has a molecular weight of 579.49 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylsulfamoyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 86670753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).