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

C34H31F7N4O7S2 — CID 158071059

IUPACN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-fluorophenyl)methanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[(3-fluoro-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)CN)cc1F)c1cccc(F)c1.CS(=O)(=O)N(Cc1ccc(C(=O)CNC(=O)C(F)(F)F)cc1F)c1cccc(F)c1
InChIInChI=1S/C18H15F5N2O4S.C16H16F2N2O3S/c1-30(28,29)25(14-4-2-3-13(19)8-14)10-12-6-5-11(7-15(12)20)16(26)9-24-17(27)18(21,22)23;1-24(22,23)20(14-4-2-3-13(17)8-14)10-12-6-5-11(7-15(12)18)16(21)9-19/h2-8H,9-10H2,1H3,(H,24,27);2-8H,9-10,19H2,1H3
InChIKeyFLVAIVOREPKLQS-UHFFFAOYSA-N
MW804.76 g/mol
LogP4.86
Rot. Bonds13

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

N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-fluorophenyl)methanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[(3-fluoro-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide (PubChem CID 158071059) has the molecular formula C34H31F7N4O7S2 and a molecular weight of 804.76 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-fluorophenyl)methanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[(3-fluoro-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-fluorophenyl)methanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[(3-fluoro-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide
PubChem CID158071059
Molecular FormulaC34H31F7N4O7S2
Molecular Weight804.76 g/mol
Exact Mass804.15
IUPAC NameN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-fluorophenyl)methanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[(3-fluoro-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)CN)cc1F)c1cccc(F)c1.CS(=O)(=O)N(Cc1ccc(C(=O)CNC(=O)C(F)(F)F)cc1F)c1cccc(F)c1
InChIInChI=1S/C18H15F5N2O4S.C16H16F2N2O3S/c1-30(28,29)25(14-4-2-3-13(19)8-14)10-12-6-5-11(7-15(12)20)16(26)9-24-17(27)18(21,22)23;1-24(22,23)20(14-4-2-3-13(17)8-14)10-12-6-5-11(7-15(12)18)16(21)9-19/h2-8H,9-10H2,1H3,(H,24,27);2-8H,9-10,19H2,1H3
InChIKeyFLVAIVOREPKLQS-UHFFFAOYSA-N
XLogP4.86
TPSA164.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500804.76
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-fluorophenyl)methanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[(3-fluoro-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide?
The IUPAC name of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-fluorophenyl)methanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[(3-fluoro-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide (CID 158071059) is N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-fluorophenyl)methanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[(3-fluoro-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-fluorophenyl)methanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[(3-fluoro-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-fluorophenyl)methanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[(3-fluoro-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide is CS(=O)(=O)N(Cc1ccc(C(=O)CN)cc1F)c1cccc(F)c1.CS(=O)(=O)N(Cc1ccc(C(=O)CNC(=O)C(F)(F)F)cc1F)c1cccc(F)c1.
What is the InChIKey of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-fluorophenyl)methanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[(3-fluoro-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide?
The InChIKey is FLVAIVOREPKLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F5N2O4S.C16H16F2N2O3S/c1-30(28,29)25(14-4-2-3-13(19)8-14)10-12-6-5-11(7-15(12)20)16(26)9-24-17(27)18(21,22)23;1-24(22,23)20(14-4-2-3-13(17)8-14)10-12-6-5-11(7-15(12)18)16(21)9-19/h2-8H,9-10H2,1H3,(H,24,27);2-8H,9-10,19H2,1H3.
What are the key properties of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-fluorophenyl)methanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[(3-fluoro-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide?
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-fluorophenyl)methanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[(3-fluoro-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide has a molecular weight of 804.76 g/mol, XLogP of 4.86, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-fluorophenyl)methanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[(3-fluoro-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide is sourced from PubChem (CID 158071059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).