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

C17H19ClN4O4S2 — CID 58995145

IUPACN-[3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propylsulfonyl]acetamide
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCS(=O)(=O)NC(C)=O)C2=S)cc1Cl
InChIInChI=1S/C17H19ClN4O4S2/c1-11(23)20-28(25,26)9-5-8-21-16(27)22(15(24)17(21,2)3)12-6-7-14(19-4)13(18)10-12/h6-7,10H,5,8-9H2,1-3H3,(H,20,23)
InChIKeyRRPZUOXZKLZJPE-UHFFFAOYSA-N
MW442.95 g/mol
LogP2.46
Rot. Bonds6

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

N-[3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propylsulfonyl]acetamide (PubChem CID 58995145) has the molecular formula C17H19ClN4O4S2 and a molecular weight of 442.95 g/mol. Its IUPAC name is N-[3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propylsulfonyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propylsulfonyl]acetamide
PubChem CID58995145
Molecular FormulaC17H19ClN4O4S2
Molecular Weight442.95 g/mol
Exact Mass442.05
IUPAC NameN-[3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propylsulfonyl]acetamide
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCS(=O)(=O)NC(C)=O)C2=S)cc1Cl
InChIInChI=1S/C17H19ClN4O4S2/c1-11(23)20-28(25,26)9-5-8-21-16(27)22(15(24)17(21,2)3)12-6-7-14(19-4)13(18)10-12/h6-7,10H,5,8-9H2,1-3H3,(H,20,23)
InChIKeyRRPZUOXZKLZJPE-UHFFFAOYSA-N
XLogP2.46
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propylsulfonyl]acetamide?
The IUPAC name of N-[3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propylsulfonyl]acetamide (CID 58995145) is N-[3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propylsulfonyl]acetamide.
What is the SMILES notation for N-[3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propylsulfonyl]acetamide?
The canonical SMILES for N-[3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propylsulfonyl]acetamide is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCS(=O)(=O)NC(C)=O)C2=S)cc1Cl.
What is the InChIKey of N-[3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propylsulfonyl]acetamide?
The InChIKey is RRPZUOXZKLZJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O4S2/c1-11(23)20-28(25,26)9-5-8-21-16(27)22(15(24)17(21,2)3)12-6-7-14(19-4)13(18)10-12/h6-7,10H,5,8-9H2,1-3H3,(H,20,23).
What are the key properties of N-[3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propylsulfonyl]acetamide?
N-[3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propylsulfonyl]acetamide has a molecular weight of 442.95 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propylsulfonyl]acetamide is sourced from PubChem (CID 58995145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).