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

C17H21ClN4O3S2 — CID 11690495

IUPAC5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pentane-1-sulfonamide
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1CCCCCS(N)(=O)=O
InChIInChI=1S/C17H21ClN4O3S2/c1-17(2)15(23)22(13-7-6-12(11-19)14(18)10-13)16(26)21(17)8-4-3-5-9-27(20,24)25/h6-7,10H,3-5,8-9H2,1-2H3,(H2,20,24,25)
InChIKeyAFLXGRZUPWZPIQ-UHFFFAOYSA-N
MW428.97 g/mol
LogP2.38
Rot. Bonds7

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

5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pentane-1-sulfonamide (PubChem CID 11690495) has the molecular formula C17H21ClN4O3S2 and a molecular weight of 428.97 g/mol. Its IUPAC name is 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pentane-1-sulfonamide.

Molecular Properties

Compound Name5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pentane-1-sulfonamide
PubChem CID11690495
Molecular FormulaC17H21ClN4O3S2
Molecular Weight428.97 g/mol
Exact Mass428.07
IUPAC Name5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pentane-1-sulfonamide
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1CCCCCS(N)(=O)=O
InChIInChI=1S/C17H21ClN4O3S2/c1-17(2)15(23)22(13-7-6-12(11-19)14(18)10-13)16(26)21(17)8-4-3-5-9-27(20,24)25/h6-7,10H,3-5,8-9H2,1-2H3,(H2,20,24,25)
InChIKeyAFLXGRZUPWZPIQ-UHFFFAOYSA-N
XLogP2.38
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.97
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pentane-1-sulfonamide?
The IUPAC name of 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pentane-1-sulfonamide (CID 11690495) is 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pentane-1-sulfonamide.
What is the SMILES notation for 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pentane-1-sulfonamide?
The canonical SMILES for 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pentane-1-sulfonamide is CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1CCCCCS(N)(=O)=O.
What is the InChIKey of 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pentane-1-sulfonamide?
The InChIKey is AFLXGRZUPWZPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3S2/c1-17(2)15(23)22(13-7-6-12(11-19)14(18)10-13)16(26)21(17)8-4-3-5-9-27(20,24)25/h6-7,10H,3-5,8-9H2,1-2H3,(H2,20,24,25).
What are the key properties of 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pentane-1-sulfonamide?
5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pentane-1-sulfonamide has a molecular weight of 428.97 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pentane-1-sulfonamide is sourced from PubChem (CID 11690495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).