N-[4-(diethylsulfamoyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetamide

C19H27N3O5S2 — CID 56541246

IUPACN-[4-(diethylsulfamoyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetamide
SMILESC#CCN(CC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H27N3O5S2/c1-4-12-21(17-11-13-28(24,25)15-17)14-19(23)20-16-7-9-18(10-8-16)29(26,27)22(5-2)6-3/h1,7-10,17H,5-6,11-15H2,2-3H3,(H,20,23)
InChIKeyJEUKXHACHKJYTD-UHFFFAOYSA-N
MW441.58 g/mol
LogP0.78
Rot. Bonds9

About N-[4-(diethylsulfamoyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetamide

N-[4-(diethylsulfamoyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetamide (PubChem CID 56541246) has the molecular formula C19H27N3O5S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[4-(diethylsulfamoyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetamide.

Molecular Properties

Compound NameN-[4-(diethylsulfamoyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetamide
PubChem CID56541246
Molecular FormulaC19H27N3O5S2
Molecular Weight441.58 g/mol
Exact Mass441.14
IUPAC NameN-[4-(diethylsulfamoyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetamide
SMILESC#CCN(CC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H27N3O5S2/c1-4-12-21(17-11-13-28(24,25)15-17)14-19(23)20-16-7-9-18(10-8-16)29(26,27)22(5-2)6-3/h1,7-10,17H,5-6,11-15H2,2-3H3,(H,20,23)
InChIKeyJEUKXHACHKJYTD-UHFFFAOYSA-N
XLogP0.78
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(2-iodophenyl)acetamide
CID 56540953
4-[[[4-(diethylsulfamoyl)benzoyl]-(1,1-dioxothiolan-3-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 44724180
2-[4-(diethylsulfamoyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
CID 24614670
2-[cyclopropyl-[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl]amino]propanoic acid
CID 122100893
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 55568469
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide
CID 56541078
2-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-(4-methylphenyl)acetamide
CID 113152393
N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide
CID 109003480
2-bromo-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 46736589
2-[[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 2459457
2-[2,3-dihydroxypropyl-(1,1-dioxothiolan-3-yl)amino]-N-phenylacetamide
CID 164663520
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(1,2-diphenylethyl)acetamide
CID 56541083

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylsulfamoyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetamide?
The IUPAC name of N-[4-(diethylsulfamoyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetamide (CID 56541246) is N-[4-(diethylsulfamoyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetamide.
What is the SMILES notation for N-[4-(diethylsulfamoyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetamide?
The canonical SMILES for N-[4-(diethylsulfamoyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetamide is C#CCN(CC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[4-(diethylsulfamoyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetamide?
The InChIKey is JEUKXHACHKJYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5S2/c1-4-12-21(17-11-13-28(24,25)15-17)14-19(23)20-16-7-9-18(10-8-16)29(26,27)22(5-2)6-3/h1,7-10,17H,5-6,11-15H2,2-3H3,(H,20,23).
What are the key properties of N-[4-(diethylsulfamoyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetamide?
N-[4-(diethylsulfamoyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetamide has a molecular weight of 441.58 g/mol, XLogP of 0.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylsulfamoyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetamide is sourced from PubChem (CID 56541246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).