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

C16H19ClN4O3S2 — CID 11683093

IUPAC3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide
SMILESCNS(=O)(=O)CCCN1C(=S)N(c2ccc(C#N)c(Cl)c2)C(=O)C1(C)C
InChIInChI=1S/C16H19ClN4O3S2/c1-16(2)14(22)21(12-6-5-11(10-18)13(17)9-12)15(25)20(16)7-4-8-26(23,24)19-3/h5-6,9,19H,4,7-8H2,1-3H3
InChIKeyUZFUKGDMWQYZQX-UHFFFAOYSA-N
MW414.94 g/mol
LogP1.86
Rot. Bonds6

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

3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide (PubChem CID 11683093) has the molecular formula C16H19ClN4O3S2 and a molecular weight of 414.94 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide
PubChem CID11683093
Molecular FormulaC16H19ClN4O3S2
Molecular Weight414.94 g/mol
Exact Mass414.06
IUPAC Name3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide
SMILESCNS(=O)(=O)CCCN1C(=S)N(c2ccc(C#N)c(Cl)c2)C(=O)C1(C)C
InChIInChI=1S/C16H19ClN4O3S2/c1-16(2)14(22)21(12-6-5-11(10-18)13(17)9-12)15(25)20(16)7-4-8-26(23,24)19-3/h5-6,9,19H,4,7-8H2,1-3H3
InChIKeyUZFUKGDMWQYZQX-UHFFFAOYSA-N
XLogP1.86
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 51.86
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 3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide?
The IUPAC name of 3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide (CID 11683093) is 3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide?
The canonical SMILES for 3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide is CNS(=O)(=O)CCCN1C(=S)N(c2ccc(C#N)c(Cl)c2)C(=O)C1(C)C.
What is the InChIKey of 3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide?
The InChIKey is UZFUKGDMWQYZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3S2/c1-16(2)14(22)21(12-6-5-11(10-18)13(17)9-12)15(25)20(16)7-4-8-26(23,24)19-3/h5-6,9,19H,4,7-8H2,1-3H3.
What are the key properties of 3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide?
3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide has a molecular weight of 414.94 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 11683093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).