3-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-phenylpropanamide

C14H20N2O5S2 — CID 113140540

IUPAC3-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-phenylpropanamide
SMILESCS(=O)(=O)N(CCC(=O)Nc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N2O5S2/c1-22(18,19)16(13-8-10-23(20,21)11-13)9-7-14(17)15-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,15,17)
InChIKeyNKKVHCWEYZRJDL-UHFFFAOYSA-N
MW360.46 g/mol
LogP0.46
Rot. Bonds6

About 3-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-phenylpropanamide

3-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-phenylpropanamide (PubChem CID 113140540) has the molecular formula C14H20N2O5S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-phenylpropanamide
PubChem CID113140540
Molecular FormulaC14H20N2O5S2
Molecular Weight360.46 g/mol
Exact Mass360.08
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-phenylpropanamide
SMILESCS(=O)(=O)N(CCC(=O)Nc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N2O5S2/c1-22(18,19)16(13-8-10-23(20,21)11-13)9-7-14(17)15-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,15,17)
InChIKeyNKKVHCWEYZRJDL-UHFFFAOYSA-N
XLogP0.46
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[cyclopropyl(methylsulfonyl)amino]-N-phenylpropanamide
CID 113136332
2-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-(4-methylphenyl)acetamide
CID 113152393
N-(3-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]acetamide
CID 113152413
N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]propanamide
CID 113140503
2-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-(2-ethylphenyl)acetamide
CID 113152403
3-[cyclopropyl(methylsulfonyl)amino]-N-(3-methylphenyl)propanamide
CID 113136334
N-benzyl-2-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-methylacetamide
CID 113152361
N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]acetamide
CID 113152434
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)propanamide
CID 113121646
3-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N,N-dipropylpropanamide
CID 113140538
3-[cyclopropyl(methylsulfonyl)amino]-N-[4-(diethylamino)phenyl]propanamide
CID 113136395
N-[4-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]-2-phenylacetamide
CID 112983871

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-phenylpropanamide?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-phenylpropanamide (CID 113140540) is 3-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-phenylpropanamide.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-phenylpropanamide?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-phenylpropanamide is CS(=O)(=O)N(CCC(=O)Nc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-phenylpropanamide?
The InChIKey is NKKVHCWEYZRJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S2/c1-22(18,19)16(13-8-10-23(20,21)11-13)9-7-14(17)15-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,15,17).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-phenylpropanamide?
3-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-phenylpropanamide has a molecular weight of 360.46 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-phenylpropanamide is sourced from PubChem (CID 113140540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).