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

C14H15ClN4O3S2 — CID 11710781

IUPAC2-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1CCS(N)(=O)=O
InChIInChI=1S/C14H15ClN4O3S2/c1-14(2)12(20)19(10-4-3-9(8-16)11(15)7-10)13(23)18(14)5-6-24(17,21)22/h3-4,7H,5-6H2,1-2H3,(H2,17,21,22)
InChIKeyAPZWDLWPRSPWDP-UHFFFAOYSA-N
MW386.89 g/mol
LogP1.21
Rot. Bonds4

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

2-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide (PubChem CID 11710781) has the molecular formula C14H15ClN4O3S2 and a molecular weight of 386.89 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide
PubChem CID11710781
Molecular FormulaC14H15ClN4O3S2
Molecular Weight386.89 g/mol
Exact Mass386.03
IUPAC Name2-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1CCS(N)(=O)=O
InChIInChI=1S/C14H15ClN4O3S2/c1-14(2)12(20)19(10-4-3-9(8-16)11(15)7-10)13(23)18(14)5-6-24(17,21)22/h3-4,7H,5-6H2,1-2H3,(H2,17,21,22)
InChIKeyAPZWDLWPRSPWDP-UHFFFAOYSA-N
XLogP1.21
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.89
LogP ≤ 51.21
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 2-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide?
The IUPAC name of 2-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide (CID 11710781) is 2-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide.
What is the SMILES notation for 2-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide?
The canonical SMILES for 2-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide is CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1CCS(N)(=O)=O.
What is the InChIKey of 2-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide?
The InChIKey is APZWDLWPRSPWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3S2/c1-14(2)12(20)19(10-4-3-9(8-16)11(15)7-10)13(23)18(14)5-6-24(17,21)22/h3-4,7H,5-6H2,1-2H3,(H2,17,21,22).
What are the key properties of 2-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide?
2-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide has a molecular weight of 386.89 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide is sourced from PubChem (CID 11710781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).