2-[(3,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C16H24N2O5S2 — CID 112994303

IUPAC2-[(3,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CNS(=O)(=O)c1ccc(C)c(C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24N2O5S2/c1-4-18(14-7-8-24(20,21)11-14)16(19)10-17-25(22,23)15-6-5-12(2)13(3)9-15/h5-6,9,14,17H,4,7-8,10-11H2,1-3H3
InChIKeyIBTBTGLJOOUQQZ-UHFFFAOYSA-N
MW388.51 g/mol
LogP0.62
Rot. Bonds6

About 2-[(3,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-[(3,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 112994303) has the molecular formula C16H24N2O5S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID112994303
Molecular FormulaC16H24N2O5S2
Molecular Weight388.51 g/mol
Exact Mass388.11
IUPAC Name2-[(3,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CNS(=O)(=O)c1ccc(C)c(C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24N2O5S2/c1-4-18(14-7-8-24(20,21)11-14)16(19)10-17-25(22,23)15-6-5-12(2)13(3)9-15/h5-6,9,14,17H,4,7-8,10-11H2,1-3H3
InChIKeyIBTBTGLJOOUQQZ-UHFFFAOYSA-N
XLogP0.62
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetamide
CID 8891900
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-fluoro-2-methylphenyl)sulfonylamino]acetamide
CID 112994308
2-[(3,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110600977
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 7260446
2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78765552
2-(dimethylsulfamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 112994297
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-methyl-5-methylsulfonylbenzamide
CID 8834152
N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-methylbenzamide
CID 112994246
2-[(2,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 112993836
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 52541859
3-(diethylsulfamoyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-4-methylbenzamide
CID 97028486
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 55421483

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-[(3,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 112994303) is 2-[(3,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-[(3,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)CNS(=O)(=O)c1ccc(C)c(C)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is IBTBTGLJOOUQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S2/c1-4-18(14-7-8-24(20,21)11-14)16(19)10-17-25(22,23)15-6-5-12(2)13(3)9-15/h5-6,9,14,17H,4,7-8,10-11H2,1-3H3.
What are the key properties of 2-[(3,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-[(3,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 388.51 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 112994303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).