N-[3-[ethenylsulfonyl(methyl)amino]phenyl]-3-oxobutanamide

C13H16N2O4S — CID 88683166

IUPACN-[3-[ethenylsulfonyl(methyl)amino]phenyl]-3-oxobutanamide
SMILESC=CS(=O)(=O)N(C)c1cccc(NC(=O)CC(C)=O)c1
InChIInChI=1S/C13H16N2O4S/c1-4-20(18,19)15(3)12-7-5-6-11(9-12)14-13(17)8-10(2)16/h4-7,9H,1,8H2,2-3H3,(H,14,17)
InChIKeySOZZLBRKGBJFSN-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.51
Rot. Bonds6

About N-[3-[ethenylsulfonyl(methyl)amino]phenyl]-3-oxobutanamide

N-[3-[ethenylsulfonyl(methyl)amino]phenyl]-3-oxobutanamide (PubChem CID 88683166) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-[3-[ethenylsulfonyl(methyl)amino]phenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[3-[ethenylsulfonyl(methyl)amino]phenyl]-3-oxobutanamide
PubChem CID88683166
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC NameN-[3-[ethenylsulfonyl(methyl)amino]phenyl]-3-oxobutanamide
SMILESC=CS(=O)(=O)N(C)c1cccc(NC(=O)CC(C)=O)c1
InChIInChI=1S/C13H16N2O4S/c1-4-20(18,19)15(3)12-7-5-6-11(9-12)14-13(17)8-10(2)16/h4-7,9H,1,8H2,2-3H3,(H,14,17)
InChIKeySOZZLBRKGBJFSN-UHFFFAOYSA-N
XLogP1.51
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[ethenylsulfonyl(methyl)amino]phenyl]-3-oxobutanamide?
The IUPAC name of N-[3-[ethenylsulfonyl(methyl)amino]phenyl]-3-oxobutanamide (CID 88683166) is N-[3-[ethenylsulfonyl(methyl)amino]phenyl]-3-oxobutanamide.
What is the SMILES notation for N-[3-[ethenylsulfonyl(methyl)amino]phenyl]-3-oxobutanamide?
The canonical SMILES for N-[3-[ethenylsulfonyl(methyl)amino]phenyl]-3-oxobutanamide is C=CS(=O)(=O)N(C)c1cccc(NC(=O)CC(C)=O)c1.
What is the InChIKey of N-[3-[ethenylsulfonyl(methyl)amino]phenyl]-3-oxobutanamide?
The InChIKey is SOZZLBRKGBJFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-4-20(18,19)15(3)12-7-5-6-11(9-12)14-13(17)8-10(2)16/h4-7,9H,1,8H2,2-3H3,(H,14,17).
What are the key properties of N-[3-[ethenylsulfonyl(methyl)amino]phenyl]-3-oxobutanamide?
N-[3-[ethenylsulfonyl(methyl)amino]phenyl]-3-oxobutanamide has a molecular weight of 296.35 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[ethenylsulfonyl(methyl)amino]phenyl]-3-oxobutanamide is sourced from PubChem (CID 88683166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).