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

C36H38F4N4O9S2 — CID 161109242

IUPACN-[[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
SMILESCOc1cccc(N(Cc2ccc(C(=O)CN)cc2F)S(C)(=O)=O)c1.COc1cccc(N(Cc2ccc(C(=O)CNC(=O)C(F)F)cc2F)S(C)(=O)=O)c1
InChIInChI=1S/C19H19F3N2O5S.C17H19FN2O4S/c1-29-15-5-3-4-14(9-15)24(30(2,27)28)11-13-7-6-12(8-16(13)20)17(25)10-23-19(26)18(21)22;1-24-15-5-3-4-14(9-15)20(25(2,22)23)11-13-7-6-12(8-16(13)18)17(21)10-19/h3-9,18H,10-11H2,1-2H3,(H,23,26);3-9H,10-11,19H2,1-2H3
InChIKeyUJLZTDONXJHJSL-UHFFFAOYSA-N
MW810.85 g/mol
LogP4.31
Rot. Bonds16

About 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

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 (PubChem CID 161109242) has the molecular formula C36H38F4N4O9S2 and a molecular weight of 810.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID161109242
Molecular FormulaC36H38F4N4O9S2
Molecular Weight810.85 g/mol
Exact Mass810.20
IUPAC NameN-[[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
SMILESCOc1cccc(N(Cc2ccc(C(=O)CN)cc2F)S(C)(=O)=O)c1.COc1cccc(N(Cc2ccc(C(=O)CNC(=O)C(F)F)cc2F)S(C)(=O)=O)c1
InChIInChI=1S/C19H19F3N2O5S.C17H19FN2O4S/c1-29-15-5-3-4-14(9-15)24(30(2,27)28)11-13-7-6-12(8-16(13)20)17(25)10-23-19(26)18(21)22;1-24-15-5-3-4-14(9-15)20(25(2,22)23)11-13-7-6-12(8-16(13)18)17(21)10-19/h3-9,18H,10-11H2,1-2H3,(H,23,26);3-9H,10-11,19H2,1-2H3
InChIKeyUJLZTDONXJHJSL-UHFFFAOYSA-N
XLogP4.31
TPSA182.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500810.85
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[2-(trifluoromethyl)phenyl]methanesulfonamide;2,2-difluoro-N-[2-[3-fluoro-4-[[N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]phenyl]-2-oxoethyl]acetamide
CID 160841653
N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide
CID 157138478
N-[2-[4-[(3-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2-difluoroacetamide;N-(3-chlorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]methanesulfonamide
CID 159773578
N-(3-chlorophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]methanesulfonamide
CID 126508243
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide
CID 126507038
2,2-difluoro-N-[2-[3-fluoro-4-[(2-methoxy-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2-methoxyphenyl)methanesulfonamide
CID 159900558
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-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-phenylethanesulfonamide
CID 157227251
N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-ethyl-N-(3-methoxyphenyl)piperazine-1-carboxamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-ethyl-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 158318329
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-methyl-N-(2-methylphenyl)piperazine-1-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-methyl-N-(2-methylphenyl)piperazine-1-carboxamide
CID 159840087
2,2,2-trifluoro-N-[2-[3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide
CID 159418025

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(N(Cc2ccc(C(=O)CN)cc2F)S(C)(=O)=O)c1.COc1cccc(N(Cc2ccc(C(=O)CNC(=O)C(F)F)cc2F)S(C)(=O)=O)c1.
What is the InChIKey of 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?
The InChIKey is UJLZTDONXJHJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O5S.C17H19FN2O4S/c1-29-15-5-3-4-14(9-15)24(30(2,27)28)11-13-7-6-12(8-16(13)20)17(25)10-23-19(26)18(21)22;1-24-15-5-3-4-14(9-15)20(25(2,22)23)11-13-7-6-12(8-16(13)18)17(21)10-19/h3-9,18H,10-11H2,1-2H3,(H,23,26);3-9H,10-11,19H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 810.85 g/mol, XLogP of 4.31, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161109242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).