N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide

C18H18F2N2O4S — CID 134051669

IUPACN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide
SMILESCNC(=O)C(NC(=O)c1cccc(CS(C)(=O)=O)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H18F2N2O4S/c1-21-18(24)16(12-6-7-14(19)15(20)9-12)22-17(23)13-5-3-4-11(8-13)10-27(2,25)26/h3-9,16H,10H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyGPEWUDIJEKPJMU-UHFFFAOYSA-N
MW396.42 g/mol
LogP1.73
Rot. Bonds6

About N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide

N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide (PubChem CID 134051669) has the molecular formula C18H18F2N2O4S and a molecular weight of 396.42 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide
PubChem CID134051669
Molecular FormulaC18H18F2N2O4S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide
SMILESCNC(=O)C(NC(=O)c1cccc(CS(C)(=O)=O)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H18F2N2O4S/c1-21-18(24)16(12-6-7-14(19)15(20)9-12)22-17(23)13-5-3-4-11(8-13)10-27(2,25)26/h3-9,16H,10H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyGPEWUDIJEKPJMU-UHFFFAOYSA-N
XLogP1.73
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(methoxymethyl)benzamide
CID 134051659
N-[(1R)-1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]benzamide
CID 95402613
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-phenylmethoxybenzamide
CID 55501489
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 55651965
N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-3-(methylsulfonylmethyl)benzamide
CID 34081623
3-chloro-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 134051673
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 55502073
3-(diethylsulfamoyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-methylbenzamide
CID 55483705
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(2-methoxyethylsulfamoyl)benzamide
CID 55502416
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 55691366
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 55629313
4-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-fluorobenzamide
CID 78834572

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide (CID 134051669) is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide is CNC(=O)C(NC(=O)c1cccc(CS(C)(=O)=O)c1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide?
The InChIKey is GPEWUDIJEKPJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O4S/c1-21-18(24)16(12-6-7-14(19)15(20)9-12)22-17(23)13-5-3-4-11(8-13)10-27(2,25)26/h3-9,16H,10H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide?
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide has a molecular weight of 396.42 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 134051669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).