2-chloro-1-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-fluoro-4-N-methylsulfonylbenzene-1,4-dicarboxamide

C17H12Cl2F4N2O5S — CID 155174188

IUPAC2-chloro-1-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-fluoro-4-N-methylsulfonylbenzene-1,4-dicarboxamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(C(=O)NCc2ccc(OC(F)(F)F)c(Cl)c2)cc1F
InChIInChI=1S/C17H12Cl2F4N2O5S/c1-31(28,29)25-16(27)10-5-11(18)9(6-13(10)20)15(26)24-7-8-2-3-14(12(19)4-8)30-17(21,22)23/h2-6H,7H2,1H3,(H,24,26)(H,25,27)
InChIKeyUIHWZFCMXCJLCO-UHFFFAOYSA-N
MW503.26 g/mol
LogP3.65
Rot. Bonds6

About 2-chloro-1-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-fluoro-4-N-methylsulfonylbenzene-1,4-dicarboxamide

2-chloro-1-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-fluoro-4-N-methylsulfonylbenzene-1,4-dicarboxamide (PubChem CID 155174188) has the molecular formula C17H12Cl2F4N2O5S and a molecular weight of 503.26 g/mol. Its IUPAC name is 2-chloro-1-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-fluoro-4-N-methylsulfonylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-chloro-1-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-fluoro-4-N-methylsulfonylbenzene-1,4-dicarboxamide
PubChem CID155174188
Molecular FormulaC17H12Cl2F4N2O5S
Molecular Weight503.26 g/mol
Exact Mass501.98
IUPAC Name2-chloro-1-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-fluoro-4-N-methylsulfonylbenzene-1,4-dicarboxamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(C(=O)NCc2ccc(OC(F)(F)F)c(Cl)c2)cc1F
InChIInChI=1S/C17H12Cl2F4N2O5S/c1-31(28,29)25-16(27)10-5-11(18)9(6-13(10)20)15(26)24-7-8-2-3-14(12(19)4-8)30-17(21,22)23/h2-6H,7H2,1H3,(H,24,26)(H,25,27)
InChIKeyUIHWZFCMXCJLCO-UHFFFAOYSA-N
XLogP3.65
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.26
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-N-sulfamoylbenzamide
CID 72949786
4-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-5-ethyl-2-fluoro-N-methylsulfonylbenzamide
CID 122485888
5-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384785
methyl 4-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]benzoate
CID 4810749
4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-N-methylsulfonyl-5-(2-propoxy-3-pyridinyl)benzamide
CID 71610529
4-[[(2R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 122485862
5-chloro-2-[[(2S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-4-fluoro-N-methylsulfonylbenzamide
CID 155174104
5-chloro-4-[[5-chloro-6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]oxy]-2-fluoro-N-methylsulfonylbenzamide
CID 58042409
4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-N-methylsulfonylbenzamide
CID 138583955
5-chloro-2-hydroxy-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 18225179
2,4-dichloro-5-(cyclopropylsulfamoyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 33312013
4-(2,3-dichlorophenoxy)-2,5-difluoro-N-methylsulfonylbenzamide
CID 66667432

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-fluoro-4-N-methylsulfonylbenzene-1,4-dicarboxamide?
The IUPAC name of 2-chloro-1-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-fluoro-4-N-methylsulfonylbenzene-1,4-dicarboxamide (CID 155174188) is 2-chloro-1-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-fluoro-4-N-methylsulfonylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 2-chloro-1-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-fluoro-4-N-methylsulfonylbenzene-1,4-dicarboxamide?
The canonical SMILES for 2-chloro-1-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-fluoro-4-N-methylsulfonylbenzene-1,4-dicarboxamide is CS(=O)(=O)NC(=O)c1cc(Cl)c(C(=O)NCc2ccc(OC(F)(F)F)c(Cl)c2)cc1F.
What is the InChIKey of 2-chloro-1-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-fluoro-4-N-methylsulfonylbenzene-1,4-dicarboxamide?
The InChIKey is UIHWZFCMXCJLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F4N2O5S/c1-31(28,29)25-16(27)10-5-11(18)9(6-13(10)20)15(26)24-7-8-2-3-14(12(19)4-8)30-17(21,22)23/h2-6H,7H2,1H3,(H,24,26)(H,25,27).
What are the key properties of 2-chloro-1-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-fluoro-4-N-methylsulfonylbenzene-1,4-dicarboxamide?
2-chloro-1-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-fluoro-4-N-methylsulfonylbenzene-1,4-dicarboxamide has a molecular weight of 503.26 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-fluoro-4-N-methylsulfonylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 155174188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).