(E)-3-[3-(dimethylsulfamoyl)phenyl]-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]prop-2-enamide

C18H25N3O6S2 — CID 51003606

IUPAC(E)-3-[3-(dimethylsulfamoyl)phenyl]-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]prop-2-enamide
SMILESCN(C(=O)CNC(=O)/C=C/c1cccc(S(=O)(=O)N(C)C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N3O6S2/c1-20(2)29(26,27)16-6-4-5-14(11-16)7-8-17(22)19-12-18(23)21(3)15-9-10-28(24,25)13-15/h4-8,11,15H,9-10,12-13H2,1-3H3,(H,19,22)/b8-7+
InChIKeyWZMKBCSFFAOIBA-BQYQJAHWSA-N
MW443.55 g/mol
LogP-0.29
Rot. Bonds7

About (E)-3-[3-(dimethylsulfamoyl)phenyl]-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]prop-2-enamide

(E)-3-[3-(dimethylsulfamoyl)phenyl]-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]prop-2-enamide (PubChem CID 51003606) has the molecular formula C18H25N3O6S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is (E)-3-[3-(dimethylsulfamoyl)phenyl]-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(dimethylsulfamoyl)phenyl]-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]prop-2-enamide
PubChem CID51003606
Molecular FormulaC18H25N3O6S2
Molecular Weight443.55 g/mol
Exact Mass443.12
IUPAC Name(E)-3-[3-(dimethylsulfamoyl)phenyl]-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]prop-2-enamide
SMILESCN(C(=O)CNC(=O)/C=C/c1cccc(S(=O)(=O)N(C)C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N3O6S2/c1-20(2)29(26,27)16-6-4-5-14(11-16)7-8-17(22)19-12-18(23)21(3)15-9-10-28(24,25)13-15/h4-8,11,15H,9-10,12-13H2,1-3H3,(H,19,22)/b8-7+
InChIKeyWZMKBCSFFAOIBA-BQYQJAHWSA-N
XLogP-0.29
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 6217652
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 2430168
2-[(3-acetylphenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4832593
2-[(3,4-dimethylphenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4835550
N-(1,1-dioxothiolan-3-yl)-2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 5008392
2-[(5Z)-5-benzylidene-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-ethylacetamide
CID 6226332
N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)-2-[(5Z)-5-(2-fluorobenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 6226757
2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
CID 6236826
2-[(5Z)-5-benzylidene-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
CID 6237021
2-[(5E)-5-benzylidene-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)propanamide
CID 6389621
N-[(2S)-1-[(1,1-dioxidotetrahydrothiophen-3-yl)amino]-4-(methylsulfanyl)-1-oxobutan-2-yl]-1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxamide
CID 9550210
N-ethyl-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 4882836

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(dimethylsulfamoyl)phenyl]-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-(dimethylsulfamoyl)phenyl]-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]prop-2-enamide (CID 51003606) is (E)-3-[3-(dimethylsulfamoyl)phenyl]-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(dimethylsulfamoyl)phenyl]-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-(dimethylsulfamoyl)phenyl]-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]prop-2-enamide is CN(C(=O)CNC(=O)/C=C/c1cccc(S(=O)(=O)N(C)C)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-3-[3-(dimethylsulfamoyl)phenyl]-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]prop-2-enamide?
The InChIKey is WZMKBCSFFAOIBA-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H25N3O6S2/c1-20(2)29(26,27)16-6-4-5-14(11-16)7-8-17(22)19-12-18(23)21(3)15-9-10-28(24,25)13-15/h4-8,11,15H,9-10,12-13H2,1-3H3,(H,19,22)/b8-7+.
What are the key properties of (E)-3-[3-(dimethylsulfamoyl)phenyl]-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]prop-2-enamide?
(E)-3-[3-(dimethylsulfamoyl)phenyl]-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]prop-2-enamide has a molecular weight of 443.55 g/mol, XLogP of -0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(dimethylsulfamoyl)phenyl]-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 51003606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).