2-chloro-4-fluoro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]benzamide

C18H16ClF4NO3S — CID 90100360

IUPAC2-chloro-4-fluoro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]benzamide
SMILESCC(C)(CNC(=O)c1ccc(F)cc1Cl)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16ClF4NO3S/c1-17(2,10-24-16(25)14-7-6-12(20)9-15(14)19)28(26,27)13-5-3-4-11(8-13)18(21,22)23/h3-9H,10H2,1-2H3,(H,24,25)
InChIKeySYIANWPAFKEOTQ-UHFFFAOYSA-N
MW437.84 g/mol
LogP4.48
Rot. Bonds5

About 2-chloro-4-fluoro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]benzamide

2-chloro-4-fluoro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]benzamide (PubChem CID 90100360) has the molecular formula C18H16ClF4NO3S and a molecular weight of 437.84 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]benzamide
PubChem CID90100360
Molecular FormulaC18H16ClF4NO3S
Molecular Weight437.84 g/mol
Exact Mass437.05
IUPAC Name2-chloro-4-fluoro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]benzamide
SMILESCC(C)(CNC(=O)c1ccc(F)cc1Cl)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16ClF4NO3S/c1-17(2,10-24-16(25)14-7-6-12(20)9-15(14)19)28(26,27)13-5-3-4-11(8-13)18(21,22)23/h3-9H,10H2,1-2H3,(H,24,25)
InChIKeySYIANWPAFKEOTQ-UHFFFAOYSA-N
XLogP4.48
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.84
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-fluoro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide
CID 90497973
N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 88932695
2-chloro-4-fluoro-N-(2-methoxy-2-phenylbutyl)benzamide
CID 90599502
4-fluoro-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-(trifluoromethyl)benzamide
CID 88932795
N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-methylsulfonyl-4-(trifluoromethyl)benzamide
CID 90100115
1-amino-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]cyclobutane-1-carboxamide
CID 90101230
methyl 2-[(2-chloro-4-fluorobenzoyl)amino]acetate
CID 6469574
2-chloro-N-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 55659179
4-fluoro-2-hydroxy-N-(2-methyl-2-methylsulfonylpropyl)benzamide
CID 103830101
(5-fluoro-2-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone
CID 25255787
2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide
CID 90100356
4-amino-2-chloro-N-(2-methyl-2-methylsulfonylpropyl)benzamide
CID 79552037

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]benzamide (CID 90100360) is 2-chloro-4-fluoro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]benzamide is CC(C)(CNC(=O)c1ccc(F)cc1Cl)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-4-fluoro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]benzamide?
The InChIKey is SYIANWPAFKEOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF4NO3S/c1-17(2,10-24-16(25)14-7-6-12(20)9-15(14)19)28(26,27)13-5-3-4-11(8-13)18(21,22)23/h3-9H,10H2,1-2H3,(H,24,25).
What are the key properties of 2-chloro-4-fluoro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]benzamide?
2-chloro-4-fluoro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]benzamide has a molecular weight of 437.84 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]benzamide is sourced from PubChem (CID 90100360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).