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

C15H17ClN4O3S2 — CID 11632731

IUPAC3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1CCCS(N)(=O)=O
InChIInChI=1S/C15H17ClN4O3S2/c1-15(2)13(21)20(11-5-4-10(9-17)12(16)8-11)14(24)19(15)6-3-7-25(18,22)23/h4-5,8H,3,6-7H2,1-2H3,(H2,18,22,23)
InChIKeyDSIHXMZSDDJEHM-UHFFFAOYSA-N
MW400.91 g/mol
LogP1.60
Rot. Bonds5

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

3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide (PubChem CID 11632731) has the molecular formula C15H17ClN4O3S2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide
PubChem CID11632731
Molecular FormulaC15H17ClN4O3S2
Molecular Weight400.91 g/mol
Exact Mass400.04
IUPAC Name3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1CCCS(N)(=O)=O
InChIInChI=1S/C15H17ClN4O3S2/c1-15(2)13(21)20(11-5-4-10(9-17)12(16)8-11)14(24)19(15)6-3-7-25(18,22)23/h4-5,8H,3,6-7H2,1-2H3,(H2,18,22,23)
InChIKeyDSIHXMZSDDJEHM-UHFFFAOYSA-N
XLogP1.60
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 51.60
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]propane-1-sulfonamide?
The IUPAC name of 3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide (CID 11632731) is 3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide.
What is the SMILES notation for 3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide?
The canonical SMILES for 3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide is CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1CCCS(N)(=O)=O.
What is the InChIKey of 3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide?
The InChIKey is DSIHXMZSDDJEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3S2/c1-15(2)13(21)20(11-5-4-10(9-17)12(16)8-11)14(24)19(15)6-3-7-25(18,22)23/h4-5,8H,3,6-7H2,1-2H3,(H2,18,22,23).
What are the key properties of 3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide?
3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide has a molecular weight of 400.91 g/mol, XLogP of 1.60, 5 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]propane-1-sulfonamide is sourced from PubChem (CID 11632731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).