2-bromo-N-(3-methylsulfonylphenyl)prop-2-enamide

C10H10BrNO3S — CID 169002636

IUPAC2-bromo-N-(3-methylsulfonylphenyl)prop-2-enamide
SMILESC=C(Br)C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C10H10BrNO3S/c1-7(11)10(13)12-8-4-3-5-9(6-8)16(2,14)15/h3-6H,1H2,2H3,(H,12,13)
InChIKeyMOQHZSOXENHROU-UHFFFAOYSA-N
MW304.17 g/mol
LogP1.94
Rot. Bonds3

About 2-bromo-N-(3-methylsulfonylphenyl)prop-2-enamide

2-bromo-N-(3-methylsulfonylphenyl)prop-2-enamide (PubChem CID 169002636) has the molecular formula C10H10BrNO3S and a molecular weight of 304.17 g/mol. Its IUPAC name is 2-bromo-N-(3-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-bromo-N-(3-methylsulfonylphenyl)prop-2-enamide
PubChem CID169002636
Molecular FormulaC10H10BrNO3S
Molecular Weight304.17 g/mol
Exact Mass302.96
IUPAC Name2-bromo-N-(3-methylsulfonylphenyl)prop-2-enamide
SMILESC=C(Br)C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C10H10BrNO3S/c1-7(11)10(13)12-8-4-3-5-9(6-8)16(2,14)15/h3-6H,1H2,2H3,(H,12,13)
InChIKeyMOQHZSOXENHROU-UHFFFAOYSA-N
XLogP1.94
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(3-methylphenyl)prop-2-enamide
CID 150882432
(3-methylsulfonylphenyl)carbamothioic S-acid
CID 87640544
N-(3-methylsulfonylphenyl)butanamide
CID 37391541
2-ethyl-N-(3-methylsulfonylphenyl)butanamide
CID 47118406
1-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)urea
CID 110774767
2-amino-4-bromo-N-(3-methylsulfonylphenyl)benzamide
CID 79704730
2-(ethylamino)-N-(3-methylsulfonylphenyl)acetamide
CID 60673121
3-methyl-N-(3-methylsulfonylphenyl)benzamide
CID 17416178
4-hydroxy-N-(3-methylsulfonylphenyl)butanamide
CID 79193203
N-(3-methylsulfonylphenyl)-2-phenoxyacetamide
CID 26722723
3-bromo-5-methyl-N-(3-methylsulfonylphenyl)benzamide
CID 104852044
(E)-3-(2-bromophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 9072299

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of 2-bromo-N-(3-methylsulfonylphenyl)prop-2-enamide (CID 169002636) is 2-bromo-N-(3-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for 2-bromo-N-(3-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for 2-bromo-N-(3-methylsulfonylphenyl)prop-2-enamide is C=C(Br)C(=O)Nc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 2-bromo-N-(3-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is MOQHZSOXENHROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3S/c1-7(11)10(13)12-8-4-3-5-9(6-8)16(2,14)15/h3-6H,1H2,2H3,(H,12,13).
What are the key properties of 2-bromo-N-(3-methylsulfonylphenyl)prop-2-enamide?
2-bromo-N-(3-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 304.17 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 169002636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).