2-[4-(dimethylamino)-N-methylsulfonylanilino]-N-prop-2-enylacetamide

C14H21N3O3S — CID 113156103

IUPAC2-[4-(dimethylamino)-N-methylsulfonylanilino]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN(c1ccc(N(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C14H21N3O3S/c1-5-10-15-14(18)11-17(21(4,19)20)13-8-6-12(7-9-13)16(2)3/h5-9H,1,10-11H2,2-4H3,(H,15,18)
InChIKeyWUBVPZOLQVCEAG-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.82
Rot. Bonds7

About 2-[4-(dimethylamino)-N-methylsulfonylanilino]-N-prop-2-enylacetamide

2-[4-(dimethylamino)-N-methylsulfonylanilino]-N-prop-2-enylacetamide (PubChem CID 113156103) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-N-methylsulfonylanilino]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)-N-methylsulfonylanilino]-N-prop-2-enylacetamide
PubChem CID113156103
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name2-[4-(dimethylamino)-N-methylsulfonylanilino]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN(c1ccc(N(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C14H21N3O3S/c1-5-10-15-14(18)11-17(21(4,19)20)13-8-6-12(7-9-13)16(2)3/h5-9H,1,10-11H2,2-4H3,(H,15,18)
InChIKeyWUBVPZOLQVCEAG-UHFFFAOYSA-N
XLogP0.82
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)-N-prop-2-enylacetamide
CID 113156254
2-[4-(dimethylamino)-N-methylsulfonylanilino]-N-[3-(dimethylamino)propyl]acetamide
CID 113156119
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-prop-2-enylacetamide
CID 3546323
N-[4-(dimethylamino)phenyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 113154194
2-(2-tert-butyl-N-methylsulfonylanilino)-N-prop-2-enylacetamide
CID 113154543
2-(2,5-dichloro-N-methylsulfonylanilino)-N-prop-2-enylacetamide
CID 113156897
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(dimethylamino)-N-methylsulfonylanilino]acetamide
CID 113156112
3-(N-methylsulfonyl-4-propan-2-yloxyanilino)-N-prop-2-enylpropanamide
CID 113145047
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-prop-2-enylacetamide
CID 2271136
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-prop-2-enylacetamide
CID 2286489
2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-prop-2-enylacetamide
CID 30170794
1-[[4-(dimethylamino)phenyl]methyl]-3-prop-2-enylurea
CID 38949005

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-N-methylsulfonylanilino]-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-(dimethylamino)-N-methylsulfonylanilino]-N-prop-2-enylacetamide (CID 113156103) is 2-[4-(dimethylamino)-N-methylsulfonylanilino]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-(dimethylamino)-N-methylsulfonylanilino]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-(dimethylamino)-N-methylsulfonylanilino]-N-prop-2-enylacetamide is C=CCNC(=O)CN(c1ccc(N(C)C)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[4-(dimethylamino)-N-methylsulfonylanilino]-N-prop-2-enylacetamide?
The InChIKey is WUBVPZOLQVCEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-5-10-15-14(18)11-17(21(4,19)20)13-8-6-12(7-9-13)16(2)3/h5-9H,1,10-11H2,2-4H3,(H,15,18).
What are the key properties of 2-[4-(dimethylamino)-N-methylsulfonylanilino]-N-prop-2-enylacetamide?
2-[4-(dimethylamino)-N-methylsulfonylanilino]-N-prop-2-enylacetamide has a molecular weight of 311.41 g/mol, XLogP of 0.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-N-methylsulfonylanilino]-N-prop-2-enylacetamide is sourced from PubChem (CID 113156103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).