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

C18H14Cl2N4O3S2 — CID 58553044

IUPAC2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(Cl)c(S(N)(=O)=O)c3)C2=S)cc1Cl
InChIInChI=1S/C18H14Cl2N4O3S2/c1-18(2)16(25)23(10-5-7-14(22-3)13(20)8-10)17(28)24(18)11-4-6-12(19)15(9-11)29(21,26)27/h4-9H,1-2H3,(H2,21,26,27)
InChIKeyPVPFUHONTSTTRY-UHFFFAOYSA-N
MW469.38 g/mol
LogP4.11
Rot. Bonds3

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

2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide (PubChem CID 58553044) 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-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide
PubChem CID58553044
Molecular FormulaC18H14Cl2N4O3S2
Molecular Weight469.38 g/mol
Exact Mass467.99
IUPAC Name2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(Cl)c(S(N)(=O)=O)c3)C2=S)cc1Cl
InChIInChI=1S/C18H14Cl2N4O3S2/c1-18(2)16(25)23(10-5-7-14(22-3)13(20)8-10)17(28)24(18)11-4-6-12(19)15(9-11)29(21,26)27/h4-9H,1-2H3,(H2,21,26,27)
InChIKeyPVPFUHONTSTTRY-UHFFFAOYSA-N
XLogP4.11
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide (CID 58553044) is 2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(Cl)c(S(N)(=O)=O)c3)C2=S)cc1Cl.
What is the InChIKey of 2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide?
The InChIKey is PVPFUHONTSTTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O3S2/c1-18(2)16(25)23(10-5-7-14(22-3)13(20)8-10)17(28)24(18)11-4-6-12(19)15(9-11)29(21,26)27/h4-9H,1-2H3,(H2,21,26,27).
What are the key properties of 2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide?
2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide has a molecular weight of 469.38 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 58553044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).