N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide

C19H13Cl2F3N4O3S2 — CID 11671052

About N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 11671052) has the molecular formula C19H13Cl2F3N4O3S2 and a molecular weight of 537.37 g/mol. Its IUPAC name is N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 11671052
• Molecular Formula: C19H13Cl2F3N4O3S2
• Molecular Weight: 537.37 g/mol
• Exact Mass: 535.98
• IUPAC Name: N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1ccc(Cl)c(NS(=O)(=O)C(F)(F)F)c1
• InChI: InChI=1S/C19H13Cl2F3N4O3S2/c1-18(2)16(29)27(11-4-3-10(9-25)14(21)7-11)17(32)28(18)12-5-6-13(20)15(8-12)26-33(30,31)19(22,23)24/h3-8,26H,1-2H3
• InChIKey: MYSJZWWSZANXCQ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 93.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.37
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 11671052) is N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide is CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1ccc(Cl)c(NS(=O)(=O)C(F)(F)F)c1.

What is the InChIKey of N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is MYSJZWWSZANXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N4O3S2/c1-18(2)16(29)27(11-4-3-10(9-25)14(21)7-11)17(32)28(18)12-5-6-13(20)15(8-12)26-33(30,31)19(22,23)24/h3-8,26H,1-2H3.

What are the key properties of N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?

N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 537.37 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 11671052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).