2-chloro-5-methylsulfonyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide

C17H15ClF3NO4S — CID 78889136

IUPAC2-chloro-5-methylsulfonyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cccc(OCC(F)(F)F)c2)c1
InChIInChI=1S/C17H15ClF3NO4S/c1-27(24,25)13-5-6-15(18)14(8-13)16(23)22-9-11-3-2-4-12(7-11)26-10-17(19,20)21/h2-8H,9-10H2,1H3,(H,22,23)
InChIKeyJOHDPDITYYANBH-UHFFFAOYSA-N
MW421.82 g/mol
LogP3.61
Rot. Bonds6

About 2-chloro-5-methylsulfonyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide

2-chloro-5-methylsulfonyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide (PubChem CID 78889136) has the molecular formula C17H15ClF3NO4S and a molecular weight of 421.82 g/mol. Its IUPAC name is 2-chloro-5-methylsulfonyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-methylsulfonyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
PubChem CID78889136
Molecular FormulaC17H15ClF3NO4S
Molecular Weight421.82 g/mol
Exact Mass421.04
IUPAC Name2-chloro-5-methylsulfonyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cccc(OCC(F)(F)F)c2)c1
InChIInChI=1S/C17H15ClF3NO4S/c1-27(24,25)13-5-6-15(18)14(8-13)16(23)22-9-11-3-2-4-12(7-11)26-10-17(19,20)21/h2-8H,9-10H2,1H3,(H,22,23)
InChIKeyJOHDPDITYYANBH-UHFFFAOYSA-N
XLogP3.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.82
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-5-methoxy-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 112827443
3-(ethylsulfamoyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 55714526
N-[2-(3-bromophenoxy)ethyl]-2-chloro-5-methylsulfonylbenzamide
CID 55921133
2,5-dichloro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 30342567
4-methylsulfanyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 78875500
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888
3-(benzylsulfamoyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 55712150
2-chloro-N-[(3-fluorophenyl)methyl]-5-[methyl(phenyl)sulfamoyl]benzamide
CID 78852465
2-chloro-N-[2-(3-chlorophenyl)ethyl]-5-methylsulfonylbenzamide
CID 39730732
6-fluoro-2-sulfanylidene-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydrobenzimidazole-4-carboxamide
CID 78905477
3-(prop-2-enylsulfamoyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 55712157
2-chloro-N-[(3-fluorophenyl)methyl]-5-(methanesulfonamido)benzamide
CID 53283727

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylsulfonyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide?
The IUPAC name of 2-chloro-5-methylsulfonyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide (CID 78889136) is 2-chloro-5-methylsulfonyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for 2-chloro-5-methylsulfonyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide?
The canonical SMILES for 2-chloro-5-methylsulfonyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide is CS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cccc(OCC(F)(F)F)c2)c1.
What is the InChIKey of 2-chloro-5-methylsulfonyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide?
The InChIKey is JOHDPDITYYANBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3NO4S/c1-27(24,25)13-5-6-15(18)14(8-13)16(23)22-9-11-3-2-4-12(7-11)26-10-17(19,20)21/h2-8H,9-10H2,1H3,(H,22,23).
What are the key properties of 2-chloro-5-methylsulfonyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide?
2-chloro-5-methylsulfonyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide has a molecular weight of 421.82 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylsulfonyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 78889136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).