N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-1,1-dioxothiane-4-carboxamide;N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,1-dioxothiane-4-carboxamide

C44H41Cl2F7N4O9S2 — CID 161449889

About N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-1,1-dioxothiane-4-carboxamide;N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,1-dioxothiane-4-carboxamide

N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-1,1-dioxothiane-4-carboxamide;N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,1-dioxothiane-4-carboxamide (PubChem CID 161449889) has the molecular formula C44H41Cl2F7N4O9S2 and a molecular weight of 1037.86 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-1,1-dioxothiane-4-carboxamide;N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,1-dioxothiane-4-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-1,1-dioxothiane-4-carboxamide;N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,1-dioxothiane-4-carboxamide
• PubChem CID: 161449889
• Molecular Formula: C44H41Cl2F7N4O9S2
• Molecular Weight: 1037.86 g/mol
• Exact Mass: 1036.16
• IUPAC Name: N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-1,1-dioxothiane-4-carboxamide;N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,1-dioxothiane-4-carboxamide
• SMILES: NCC(=O)c1ccc(CN(C(=O)C2CCS(=O)(=O)CC2)c2ccc(F)c(Cl)c2)c(F)c1.O=C(CNC(=O)C(F)(F)F)c1ccc(CN(C(=O)C2CCS(=O)(=O)CC2)c2ccc(F)c(Cl)c2)c(F)c1
• InChI: InChI=1S/C23H20ClF5N2O5S.C21H21ClF2N2O4S/c24-17-10-16(3-4-18(17)25)31(21(33)13-5-7-37(35,36)8-6-13)12-15-2-1-14(9-19(15)26)20(32)11-30-22(34)23(27,28)29;22-17-10-16(3-4-18(17)23)26(21(28)13-5-7-31(29,30)8-6-13)12-15-2-1-14(9-19(15)24)20(27)11-25/h1-4,9-10,13H,5-8,11-12H2,(H,30,34);1-4,9-10,13H,5-8,11-12,25H2
• InChIKey: WAJVJYKJHPTZPJ-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 198.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.86
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-1,1-dioxothiane-4-carboxamide;N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,1-dioxothiane-4-carboxamide?

The IUPAC name of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-1,1-dioxothiane-4-carboxamide;N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,1-dioxothiane-4-carboxamide (CID 161449889) is N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-1,1-dioxothiane-4-carboxamide;N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,1-dioxothiane-4-carboxamide.

What is the SMILES notation for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-1,1-dioxothiane-4-carboxamide;N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,1-dioxothiane-4-carboxamide?

The canonical SMILES for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-1,1-dioxothiane-4-carboxamide;N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,1-dioxothiane-4-carboxamide is NCC(=O)c1ccc(CN(C(=O)C2CCS(=O)(=O)CC2)c2ccc(F)c(Cl)c2)c(F)c1.O=C(CNC(=O)C(F)(F)F)c1ccc(CN(C(=O)C2CCS(=O)(=O)CC2)c2ccc(F)c(Cl)c2)c(F)c1.

What is the InChIKey of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-1,1-dioxothiane-4-carboxamide;N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,1-dioxothiane-4-carboxamide?

The InChIKey is WAJVJYKJHPTZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF5N2O5S.C21H21ClF2N2O4S/c24-17-10-16(3-4-18(17)25)31(21(33)13-5-7-37(35,36)8-6-13)12-15-2-1-14(9-19(15)26)20(32)11-30-22(34)23(27,28)29;22-17-10-16(3-4-18(17)23)26(21(28)13-5-7-31(29,30)8-6-13)12-15-2-1-14(9-19(15)24)20(27)11-25/h1-4,9-10,13H,5-8,11-12H2,(H,30,34);1-4,9-10,13H,5-8,11-12,25H2.

What are the key properties of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-1,1-dioxothiane-4-carboxamide;N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,1-dioxothiane-4-carboxamide?

N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-1,1-dioxothiane-4-carboxamide;N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,1-dioxothiane-4-carboxamide has a molecular weight of 1037.86 g/mol, XLogP of 6.95, 13 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-chloro-4-fluorophenyl)-1,1-dioxothiane-4-carboxamide;N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 161449889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).