2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]-N-(1,1-dioxothiolan-3-yl)acetamide

C17H24N2O5S2 — CID 42902865

IUPAC2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESC=CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C17H24N2O5S2/c1-4-8-19(11-17(20)18-15-7-9-25(21,22)12-15)26(23,24)16-6-5-13(2)14(3)10-16/h4-6,10,15H,1,7-9,11-12H2,2-3H3,(H,18,20)
InChIKeyBFOUVWMRNVAYOA-UHFFFAOYSA-N
MW400.52 g/mol
LogP0.78
Rot. Bonds7

About 2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]-N-(1,1-dioxothiolan-3-yl)acetamide

2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 42902865) has the molecular formula C17H24N2O5S2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID42902865
Molecular FormulaC17H24N2O5S2
Molecular Weight400.52 g/mol
Exact Mass400.11
IUPAC Name2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESC=CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C17H24N2O5S2/c1-4-8-19(11-17(20)18-15-7-9-25(21,22)12-15)26(23,24)16-6-5-13(2)14(3)10-16/h4-6,10,15H,1,7-9,11-12H2,2-3H3,(H,18,20)
InChIKeyBFOUVWMRNVAYOA-UHFFFAOYSA-N
XLogP0.78
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110600977
2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18274802
2-[[4-[(2R)-butan-2-yl]phenyl]sulfonyl-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 124772164
N-(3,4-dimethoxyphenyl)-2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]acetamide
CID 4788074
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17460949
N-(1,1-dioxothiolan-3-yl)-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 113153702
N-(1,1-dioxothiolan-3-yl)-2-[2-phenylethyl(prop-2-enyl)amino]acetamide
CID 51097266
N-(2-methylcyclohexyl)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetamide
CID 4786607
N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfonylphenyl)acetamide
CID 110771301
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 41144436
N-(1,1-dioxothiolan-3-yl)-2-[2-methoxyethyl(methylsulfonyl)amino]acetamide
CID 113149272
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55929958

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 42902865) is 2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]-N-(1,1-dioxothiolan-3-yl)acetamide is C=CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is BFOUVWMRNVAYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S2/c1-4-8-19(11-17(20)18-15-7-9-25(21,22)12-15)26(23,24)16-6-5-13(2)14(3)10-16/h4-6,10,15H,1,7-9,11-12H2,2-3H3,(H,18,20).
What are the key properties of 2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 400.52 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 42902865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).