N-[[4-(2-aminoacetyl)-3-fluorophenyl]methyl]-N-phenylmethanesulfonamide;2,2-difluoro-N-[2-[2-fluoro-4-[(N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide

C34H34F4N4O7S2 — CID 161485458

IUPACN-[[4-(2-aminoacetyl)-3-fluorophenyl]methyl]-N-phenylmethanesulfonamide;2,2-difluoro-N-[2-[2-fluoro-4-[(N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)CN)c(F)c1)c1ccccc1.CS(=O)(=O)N(Cc1ccc(C(=O)CNC(=O)C(F)F)c(F)c1)c1ccccc1
InChIInChI=1S/C18H17F3N2O4S.C16H17FN2O3S/c1-28(26,27)23(13-5-3-2-4-6-13)11-12-7-8-14(15(19)9-12)16(24)10-22-18(25)17(20)21;1-23(21,22)19(13-5-3-2-4-6-13)11-12-7-8-14(15(17)9-12)16(20)10-18/h2-9,17H,10-11H2,1H3,(H,22,25);2-9H,10-11,18H2,1H3
InChIKeyWEXMXUHMWNUIBH-UHFFFAOYSA-N
MW750.79 g/mol
LogP4.29
Rot. Bonds14

About N-[[4-(2-aminoacetyl)-3-fluorophenyl]methyl]-N-phenylmethanesulfonamide;2,2-difluoro-N-[2-[2-fluoro-4-[(N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide

N-[[4-(2-aminoacetyl)-3-fluorophenyl]methyl]-N-phenylmethanesulfonamide;2,2-difluoro-N-[2-[2-fluoro-4-[(N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide (PubChem CID 161485458) has the molecular formula C34H34F4N4O7S2 and a molecular weight of 750.79 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)-3-fluorophenyl]methyl]-N-phenylmethanesulfonamide;2,2-difluoro-N-[2-[2-fluoro-4-[(N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[[4-(2-aminoacetyl)-3-fluorophenyl]methyl]-N-phenylmethanesulfonamide;2,2-difluoro-N-[2-[2-fluoro-4-[(N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide
PubChem CID161485458
Molecular FormulaC34H34F4N4O7S2
Molecular Weight750.79 g/mol
Exact Mass750.18
IUPAC NameN-[[4-(2-aminoacetyl)-3-fluorophenyl]methyl]-N-phenylmethanesulfonamide;2,2-difluoro-N-[2-[2-fluoro-4-[(N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)CN)c(F)c1)c1ccccc1.CS(=O)(=O)N(Cc1ccc(C(=O)CNC(=O)C(F)F)c(F)c1)c1ccccc1
InChIInChI=1S/C18H17F3N2O4S.C16H17FN2O3S/c1-28(26,27)23(13-5-3-2-4-6-13)11-12-7-8-14(15(19)9-12)16(24)10-22-18(25)17(20)21;1-23(21,22)19(13-5-3-2-4-6-13)11-12-7-8-14(15(17)9-12)16(20)10-18/h2-9,17H,10-11H2,1H3,(H,22,25);2-9H,10-11,18H2,1H3
InChIKeyWEXMXUHMWNUIBH-UHFFFAOYSA-N
XLogP4.29
TPSA164.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500750.79
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2,2-difluoro-N-[2-[6-[(N-methylsulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide
CID 158180902
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-[[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-[[6-(2-aminoacetyl)-3-pyridinyl]methyl]-N-phenylmethanesulfonamide
CID 157072074
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide
CID 126507038
2-fluoro-4-[(N-(methyl-methylidene-oxo-λ6-sulfanyl)anilino)methyl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide
CID 145238909
N-[[3-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[2-fluoro-4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide
CID 160830735
2,2-difluoro-N-[2-[6-[(N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide
CID 158652047
N-[[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide
CID 126508041
N-(2-methylpropyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1106193
N-benzyl-N-phenylmethanesulfonamide;ethane
CID 142134956

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)-3-fluorophenyl]methyl]-N-phenylmethanesulfonamide;2,2-difluoro-N-[2-[2-fluoro-4-[(N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide?
The IUPAC name of 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) is N-[[4-(2-aminoacetyl)-3-fluorophenyl]methyl]-N-phenylmethanesulfonamide;2,2-difluoro-N-[2-[2-fluoro-4-[(N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[[4-(2-aminoacetyl)-3-fluorophenyl]methyl]-N-phenylmethanesulfonamide;2,2-difluoro-N-[2-[2-fluoro-4-[(N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[[4-(2-aminoacetyl)-3-fluorophenyl]methyl]-N-phenylmethanesulfonamide;2,2-difluoro-N-[2-[2-fluoro-4-[(N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide is CS(=O)(=O)N(Cc1ccc(C(=O)CN)c(F)c1)c1ccccc1.CS(=O)(=O)N(Cc1ccc(C(=O)CNC(=O)C(F)F)c(F)c1)c1ccccc1.
What is the InChIKey of N-[[4-(2-aminoacetyl)-3-fluorophenyl]methyl]-N-phenylmethanesulfonamide;2,2-difluoro-N-[2-[2-fluoro-4-[(N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide?
The InChIKey is WEXMXUHMWNUIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4S.C16H17FN2O3S/c1-28(26,27)23(13-5-3-2-4-6-13)11-12-7-8-14(15(19)9-12)16(24)10-22-18(25)17(20)21;1-23(21,22)19(13-5-3-2-4-6-13)11-12-7-8-14(15(17)9-12)16(20)10-18/h2-9,17H,10-11H2,1H3,(H,22,25);2-9H,10-11,18H2,1H3.
What are the key properties of N-[[4-(2-aminoacetyl)-3-fluorophenyl]methyl]-N-phenylmethanesulfonamide;2,2-difluoro-N-[2-[2-fluoro-4-[(N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide?
N-[[4-(2-aminoacetyl)-3-fluorophenyl]methyl]-N-phenylmethanesulfonamide;2,2-difluoro-N-[2-[2-fluoro-4-[(N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide has a molecular weight of 750.79 g/mol, XLogP of 4.29, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoacetyl)-3-fluorophenyl]methyl]-N-phenylmethanesulfonamide;2,2-difluoro-N-[2-[2-fluoro-4-[(N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide is sourced from PubChem (CID 161485458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).