2-(3-bromo-N-methylsulfonylanilino)-N-prop-2-enylacetamide

C12H15BrN2O3S — CID 2271523

IUPAC2-(3-bromo-N-methylsulfonylanilino)-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C12H15BrN2O3S/c1-3-7-14-12(16)9-15(19(2,17)18)11-6-4-5-10(13)8-11/h3-6,8H,1,7,9H2,2H3,(H,14,16)
InChIKeyTVJPVFCHSGGBJB-UHFFFAOYSA-N
MW347.23 g/mol
LogP1.52
Rot. Bonds6

About 2-(3-bromo-N-methylsulfonylanilino)-N-prop-2-enylacetamide

2-(3-bromo-N-methylsulfonylanilino)-N-prop-2-enylacetamide (PubChem CID 2271523) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is 2-(3-bromo-N-methylsulfonylanilino)-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-(3-bromo-N-methylsulfonylanilino)-N-prop-2-enylacetamide
PubChem CID2271523
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name2-(3-bromo-N-methylsulfonylanilino)-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C12H15BrN2O3S/c1-3-7-14-12(16)9-15(19(2,17)18)11-6-4-5-10(13)8-11/h3-6,8H,1,7,9H2,2H3,(H,14,16)
InChIKeyTVJPVFCHSGGBJB-UHFFFAOYSA-N
XLogP1.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-methylsulfonylanilino)-N-prop-2-enylacetamide?
The IUPAC name of 2-(3-bromo-N-methylsulfonylanilino)-N-prop-2-enylacetamide (CID 2271523) is 2-(3-bromo-N-methylsulfonylanilino)-N-prop-2-enylacetamide.
What is the SMILES notation for 2-(3-bromo-N-methylsulfonylanilino)-N-prop-2-enylacetamide?
The canonical SMILES for 2-(3-bromo-N-methylsulfonylanilino)-N-prop-2-enylacetamide is C=CCNC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-bromo-N-methylsulfonylanilino)-N-prop-2-enylacetamide?
The InChIKey is TVJPVFCHSGGBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-3-7-14-12(16)9-15(19(2,17)18)11-6-4-5-10(13)8-11/h3-6,8H,1,7,9H2,2H3,(H,14,16).
What are the key properties of 2-(3-bromo-N-methylsulfonylanilino)-N-prop-2-enylacetamide?
2-(3-bromo-N-methylsulfonylanilino)-N-prop-2-enylacetamide has a molecular weight of 347.23 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-N-methylsulfonylanilino)-N-prop-2-enylacetamide is sourced from PubChem (CID 2271523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).