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

C16H19ClN4O3S2 — CID 58995144

IUPAC4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCCS(N)(=O)=O)C2=S)cc1Cl
InChIInChI=1S/C16H19ClN4O3S2/c1-16(2)14(22)21(11-6-7-13(19-3)12(17)10-11)15(25)20(16)8-4-5-9-26(18,23)24/h6-7,10H,4-5,8-9H2,1-2H3,(H2,18,23,24)
InChIKeySKMMWSMASRIESD-UHFFFAOYSA-N
MW414.94 g/mol
LogP2.67
Rot. Bonds6

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

4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide (PubChem CID 58995144) has the molecular formula C16H19ClN4O3S2 and a molecular weight of 414.94 g/mol. Its IUPAC name is 4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide
PubChem CID58995144
Molecular FormulaC16H19ClN4O3S2
Molecular Weight414.94 g/mol
Exact Mass414.06
IUPAC Name4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCCS(N)(=O)=O)C2=S)cc1Cl
InChIInChI=1S/C16H19ClN4O3S2/c1-16(2)14(22)21(11-6-7-13(19-3)12(17)10-11)15(25)20(16)8-4-5-9-26(18,23)24/h6-7,10H,4-5,8-9H2,1-2H3,(H2,18,23,24)
InChIKeySKMMWSMASRIESD-UHFFFAOYSA-N
XLogP2.67
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide?
The IUPAC name of 4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide (CID 58995144) is 4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide.
What is the SMILES notation for 4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide?
The canonical SMILES for 4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCCS(N)(=O)=O)C2=S)cc1Cl.
What is the InChIKey of 4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide?
The InChIKey is SKMMWSMASRIESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3S2/c1-16(2)14(22)21(11-6-7-13(19-3)12(17)10-11)15(25)20(16)8-4-5-9-26(18,23)24/h6-7,10H,4-5,8-9H2,1-2H3,(H2,18,23,24).
What are the key properties of 4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide?
4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide has a molecular weight of 414.94 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide is sourced from PubChem (CID 58995144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).