5-[(1-cyclopropyl-2,2,2-trifluoroethyl)sulfamoyl]-N-(3,4-difluorophenyl)-2-fluorobenzamide

C18H14F6N2O3S — CID 90259055

IUPAC5-[(1-cyclopropyl-2,2,2-trifluoroethyl)sulfamoyl]-N-(3,4-difluorophenyl)-2-fluorobenzamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)NC(C2CC2)C(F)(F)F)ccc1F
InChIInChI=1S/C18H14F6N2O3S/c19-13-6-4-11(30(28,29)26-16(9-1-2-9)18(22,23)24)8-12(13)17(27)25-10-3-5-14(20)15(21)7-10/h3-9,16,26H,1-2H2,(H,25,27)
InChIKeySHUUOUSLMOTWDU-UHFFFAOYSA-N
MW452.38 g/mol
LogP3.98
Rot. Bonds6

About 5-[(1-cyclopropyl-2,2,2-trifluoroethyl)sulfamoyl]-N-(3,4-difluorophenyl)-2-fluorobenzamide

5-[(1-cyclopropyl-2,2,2-trifluoroethyl)sulfamoyl]-N-(3,4-difluorophenyl)-2-fluorobenzamide (PubChem CID 90259055) has the molecular formula C18H14F6N2O3S and a molecular weight of 452.38 g/mol. Its IUPAC name is 5-[(1-cyclopropyl-2,2,2-trifluoroethyl)sulfamoyl]-N-(3,4-difluorophenyl)-2-fluorobenzamide.

Molecular Properties

Compound Name5-[(1-cyclopropyl-2,2,2-trifluoroethyl)sulfamoyl]-N-(3,4-difluorophenyl)-2-fluorobenzamide
PubChem CID90259055
Molecular FormulaC18H14F6N2O3S
Molecular Weight452.38 g/mol
Exact Mass452.06
IUPAC Name5-[(1-cyclopropyl-2,2,2-trifluoroethyl)sulfamoyl]-N-(3,4-difluorophenyl)-2-fluorobenzamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)NC(C2CC2)C(F)(F)F)ccc1F
InChIInChI=1S/C18H14F6N2O3S/c19-13-6-4-11(30(28,29)26-16(9-1-2-9)18(22,23)24)8-12(13)17(27)25-10-3-5-14(20)15(21)7-10/h3-9,16,26H,1-2H2,(H,25,27)
InChIKeySHUUOUSLMOTWDU-UHFFFAOYSA-N
XLogP3.98
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(1R)-1-cyclopentylethyl]sulfamoyl]-N-(3,4-difluorophenyl)-2-fluorobenzamide
CID 90269965
(2R)-2-[[3-[(3,4-difluorophenyl)carbamoyl]-4-fluorophenyl]sulfonylamino]propanoic acid
CID 76901469
N-(3,4-difluorophenyl)-2-fluoro-5-[1-(oxolan-3-yl)ethylsulfamoyl]benzamide
CID 123140267
5-[[(2R)-butan-2-yl]sulfamoyl]-2-fluoro-N-(3-fluoro-4-methylphenyl)benzamide
CID 90259140
N-[3-(cyclopropanecarbonylamino)phenyl]-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide
CID 39124674
2-fluoro-N-[3-fluoro-4-(trifluoromethyl)phenyl]-5-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzamide
CID 76902815
N-(3,4-difluorophenyl)-2-methoxy-5-(3-methylbutan-2-ylsulfamoyl)benzamide
CID 118677106
5-(cyclohexylsulfamoyl)-2-fluoro-N-(4-fluorophenyl)benzamide
CID 118285426
5-(cyclopentylsulfamoyl)-N-(3,4-dimethylphenyl)-2-fluorobenzamide
CID 4643786
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-2,5-difluorobenzamide
CID 55376849
N-(3,4-difluorophenyl)-2-fluoro-5-(furan-2-ylmethylsulfamoyl)benzamide
CID 4115156
N-(3,4-difluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2-fluorobenzamide
CID 4115341

Frequently Asked Questions

What is the IUPAC name of 5-[(1-cyclopropyl-2,2,2-trifluoroethyl)sulfamoyl]-N-(3,4-difluorophenyl)-2-fluorobenzamide?
The IUPAC name of 5-[(1-cyclopropyl-2,2,2-trifluoroethyl)sulfamoyl]-N-(3,4-difluorophenyl)-2-fluorobenzamide (CID 90259055) is 5-[(1-cyclopropyl-2,2,2-trifluoroethyl)sulfamoyl]-N-(3,4-difluorophenyl)-2-fluorobenzamide.
What is the SMILES notation for 5-[(1-cyclopropyl-2,2,2-trifluoroethyl)sulfamoyl]-N-(3,4-difluorophenyl)-2-fluorobenzamide?
The canonical SMILES for 5-[(1-cyclopropyl-2,2,2-trifluoroethyl)sulfamoyl]-N-(3,4-difluorophenyl)-2-fluorobenzamide is O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)NC(C2CC2)C(F)(F)F)ccc1F.
What is the InChIKey of 5-[(1-cyclopropyl-2,2,2-trifluoroethyl)sulfamoyl]-N-(3,4-difluorophenyl)-2-fluorobenzamide?
The InChIKey is SHUUOUSLMOTWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N2O3S/c19-13-6-4-11(30(28,29)26-16(9-1-2-9)18(22,23)24)8-12(13)17(27)25-10-3-5-14(20)15(21)7-10/h3-9,16,26H,1-2H2,(H,25,27).
What are the key properties of 5-[(1-cyclopropyl-2,2,2-trifluoroethyl)sulfamoyl]-N-(3,4-difluorophenyl)-2-fluorobenzamide?
5-[(1-cyclopropyl-2,2,2-trifluoroethyl)sulfamoyl]-N-(3,4-difluorophenyl)-2-fluorobenzamide has a molecular weight of 452.38 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-cyclopropyl-2,2,2-trifluoroethyl)sulfamoyl]-N-(3,4-difluorophenyl)-2-fluorobenzamide is sourced from PubChem (CID 90259055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).