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

C18H14Cl2N4O3S2 — CID 11496454

IUPAC2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C18H14Cl2N4O3S2/c1-18(2)16(25)23(11-4-3-10(9-21)14(20)7-11)17(28)24(18)12-5-6-13(19)15(8-12)29(22,26)27/h3-8H,1-2H3,(H2,22,26,27)
InChIKeyGLUXVEORUTVBGY-UHFFFAOYSA-N
MW469.38 g/mol
LogP3.43
Rot. Bonds3

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

2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide (PubChem CID 11496454) has the molecular formula C18H14Cl2N4O3S2 and a molecular weight of 469.38 g/mol. Its IUPAC name is 2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide
PubChem CID11496454
Molecular FormulaC18H14Cl2N4O3S2
Molecular Weight469.38 g/mol
Exact Mass467.99
IUPAC Name2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C18H14Cl2N4O3S2/c1-18(2)16(25)23(11-4-3-10(9-21)14(20)7-11)17(28)24(18)12-5-6-13(19)15(8-12)29(22,26)27/h3-8H,1-2H3,(H2,22,26,27)
InChIKeyGLUXVEORUTVBGY-UHFFFAOYSA-N
XLogP3.43
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide (CID 11496454) is 2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide is CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1ccc(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of 2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide?
The InChIKey is GLUXVEORUTVBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O3S2/c1-18(2)16(25)23(11-4-3-10(9-21)14(20)7-11)17(28)24(18)12-5-6-13(19)15(8-12)29(22,26)27/h3-8H,1-2H3,(H2,22,26,27).
What are the key properties of 2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide?
2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide has a molecular weight of 469.38 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 11496454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).