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

C16H19ClN4O3S2 — CID 11690175

IUPAC4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1CCCCS(N)(=O)=O
InChIInChI=1S/C16H19ClN4O3S2/c1-16(2)14(22)21(12-6-5-11(10-18)13(17)9-12)15(25)20(16)7-3-4-8-26(19,23)24/h5-6,9H,3-4,7-8H2,1-2H3,(H2,19,23,24)
InChIKeyDLHWRRXDZJTRLD-UHFFFAOYSA-N
MW414.94 g/mol
LogP1.99
Rot. Bonds6

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

4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide (PubChem CID 11690175) has the molecular formula C16H19ClN4O3S2 and a molecular weight of 414.94 g/mol. Its IUPAC name is 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide
PubChem CID11690175
Molecular FormulaC16H19ClN4O3S2
Molecular Weight414.94 g/mol
Exact Mass414.06
IUPAC Name4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1CCCCS(N)(=O)=O
InChIInChI=1S/C16H19ClN4O3S2/c1-16(2)14(22)21(12-6-5-11(10-18)13(17)9-12)15(25)20(16)7-3-4-8-26(19,23)24/h5-6,9H,3-4,7-8H2,1-2H3,(H2,19,23,24)
InChIKeyDLHWRRXDZJTRLD-UHFFFAOYSA-N
XLogP1.99
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 51.99
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 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide?
The IUPAC name of 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide (CID 11690175) is 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide.
What is the SMILES notation for 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide?
The canonical SMILES for 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide is CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1CCCCS(N)(=O)=O.
What is the InChIKey of 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide?
The InChIKey is DLHWRRXDZJTRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3S2/c1-16(2)14(22)21(12-6-5-11(10-18)13(17)9-12)15(25)20(16)7-3-4-8-26(19,23)24/h5-6,9H,3-4,7-8H2,1-2H3,(H2,19,23,24).
What are the key properties of 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide?
4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide has a molecular weight of 414.94 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide is sourced from PubChem (CID 11690175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).