2,2-difluoro-N-[2-[6-[(N-methylsulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide

C17H17F2N3O4S — CID 158180902

IUPAC2,2-difluoro-N-[2-[6-[(N-methylsulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)CNC(=O)C(F)F)cn1)c1ccccc1
InChIInChI=1S/C17H17F2N3O4S/c1-27(25,26)22(14-5-3-2-4-6-14)11-13-8-7-12(9-20-13)15(23)10-21-17(24)16(18)19/h2-9,16H,10-11H2,1H3,(H,21,24)
InChIKeyXHRCYDDKDBVDJS-UHFFFAOYSA-N
MW397.40 g/mol
LogP1.61
Rot. Bonds8

About 2,2-difluoro-N-[2-[6-[(N-methylsulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide

2,2-difluoro-N-[2-[6-[(N-methylsulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide (PubChem CID 158180902) has the molecular formula C17H17F2N3O4S and a molecular weight of 397.40 g/mol. Its IUPAC name is 2,2-difluoro-N-[2-[6-[(N-methylsulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[2-[6-[(N-methylsulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide
PubChem CID158180902
Molecular FormulaC17H17F2N3O4S
Molecular Weight397.40 g/mol
Exact Mass397.09
IUPAC Name2,2-difluoro-N-[2-[6-[(N-methylsulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)CNC(=O)C(F)F)cn1)c1ccccc1
InChIInChI=1S/C17H17F2N3O4S/c1-27(25,26)22(14-5-3-2-4-6-14)11-13-8-7-12(9-20-13)15(23)10-21-17(24)16(18)19/h2-9,16H,10-11H2,1H3,(H,21,24)
InChIKeyXHRCYDDKDBVDJS-UHFFFAOYSA-N
XLogP1.61
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-difluoro-N-[2-[6-[(N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide
CID 158652047
N-phenyl-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]methanesulfonamide;2,2,2-trifluoro-N-[2-[6-[(N-methylsulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide
CID 161465823
N-[[4-(2-aminoacetyl)-3-fluorophenyl]methyl]-N-phenylmethanesulfonamide;2,2-difluoro-N-[2-[2-fluoro-4-[(N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide
CID 161485458
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(3,5-difluorophenyl)ethanesulfonamide;N-[2-[6-[(N-ethylsulfonyl-3,5-difluoroanilino)methyl]-3-pyridinyl]-2-oxoethyl]-2,2-difluoroacetamide
CID 158873587
methyl 6-[(N-(1-methylpiperidin-4-yl)sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126541031
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;methyl 6-[(N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate
CID 159244347
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-3-carboxamide;N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-3-carboxamide
CID 159344855
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide
CID 126507038
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)methanesulfonamide;2,2-difluoro-N-[2-[3-fluoro-4-[(3-methoxy-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide
CID 161109242
N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-N-phenyl-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide
CID 161074600
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(4-chlorophenyl)-N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 158286066
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(2-chlorophenyl)methanesulfonamide;N-[2-[4-[(2-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2-difluoroacetamide
CID 161085924

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[2-[6-[(N-methylsulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide?
The IUPAC name of 2,2-difluoro-N-[2-[6-[(N-methylsulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide (CID 158180902) is 2,2-difluoro-N-[2-[6-[(N-methylsulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[2-[6-[(N-methylsulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[2-[6-[(N-methylsulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide is CS(=O)(=O)N(Cc1ccc(C(=O)CNC(=O)C(F)F)cn1)c1ccccc1.
What is the InChIKey of 2,2-difluoro-N-[2-[6-[(N-methylsulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide?
The InChIKey is XHRCYDDKDBVDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O4S/c1-27(25,26)22(14-5-3-2-4-6-14)11-13-8-7-12(9-20-13)15(23)10-21-17(24)16(18)19/h2-9,16H,10-11H2,1H3,(H,21,24).
What are the key properties of 2,2-difluoro-N-[2-[6-[(N-methylsulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide?
2,2-difluoro-N-[2-[6-[(N-methylsulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide has a molecular weight of 397.40 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[2-[6-[(N-methylsulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide is sourced from PubChem (CID 158180902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).