N-methyl-4-[(E)-3-oxobut-1-enyl]-N-phosphanylbenzenesulfonamide

C11H14NO3PS — CID 170239284

IUPACN-methyl-4-[(E)-3-oxobut-1-enyl]-N-phosphanylbenzenesulfonamide
SMILESCC(=O)/C=C/c1ccc(S(=O)(=O)N(C)P)cc1
InChIInChI=1S/C11H14NO3PS/c1-9(13)3-4-10-5-7-11(8-6-10)17(14,15)12(2)16/h3-8H,16H2,1-2H3/b4-3+
InChIKeyBDVFAOFIEJBOJD-ONEGZZNKSA-N
MW271.28 g/mol
LogP1.70
Rot. Bonds4

About N-methyl-4-[(E)-3-oxobut-1-enyl]-N-phosphanylbenzenesulfonamide

N-methyl-4-[(E)-3-oxobut-1-enyl]-N-phosphanylbenzenesulfonamide (PubChem CID 170239284) has the molecular formula C11H14NO3PS and a molecular weight of 271.28 g/mol. Its IUPAC name is N-methyl-4-[(E)-3-oxobut-1-enyl]-N-phosphanylbenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[(E)-3-oxobut-1-enyl]-N-phosphanylbenzenesulfonamide
PubChem CID170239284
Molecular FormulaC11H14NO3PS
Molecular Weight271.28 g/mol
Exact Mass271.04
IUPAC NameN-methyl-4-[(E)-3-oxobut-1-enyl]-N-phosphanylbenzenesulfonamide
SMILESCC(=O)/C=C/c1ccc(S(=O)(=O)N(C)P)cc1
InChIInChI=1S/C11H14NO3PS/c1-9(13)3-4-10-5-7-11(8-6-10)17(14,15)12(2)16/h3-8H,16H2,1-2H3/b4-3+
InChIKeyBDVFAOFIEJBOJD-ONEGZZNKSA-N
XLogP1.70
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
4-(4-hydroxyphenyl)but-3-en-2-one
CID 159706417
4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 6393649
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 24640586
(E)-N-[(2R)-butan-2-yl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 8712954
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide
CID 24641034
4-(4-methylsulfanylphenyl)but-3-en-2-one
CID 54442603
N-[4-(dimethylsulfamoyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3316575
(E)-N-[4-(dimethylsulfamoyl)phenyl]-3-(4-ethylphenyl)prop-2-enamide
CID 9328746
3-[4-(dimethylsulfamoyl)phenyl]-N-(1,1-diphenylethyl)prop-2-enamide
CID 72686736
(E)-N-cyclopentyl-3-[4-(diethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 17468520
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 1314257

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(E)-3-oxobut-1-enyl]-N-phosphanylbenzenesulfonamide?
The IUPAC name of N-methyl-4-[(E)-3-oxobut-1-enyl]-N-phosphanylbenzenesulfonamide (CID 170239284) is N-methyl-4-[(E)-3-oxobut-1-enyl]-N-phosphanylbenzenesulfonamide.
What is the SMILES notation for N-methyl-4-[(E)-3-oxobut-1-enyl]-N-phosphanylbenzenesulfonamide?
The canonical SMILES for N-methyl-4-[(E)-3-oxobut-1-enyl]-N-phosphanylbenzenesulfonamide is CC(=O)/C=C/c1ccc(S(=O)(=O)N(C)P)cc1.
What is the InChIKey of N-methyl-4-[(E)-3-oxobut-1-enyl]-N-phosphanylbenzenesulfonamide?
The InChIKey is BDVFAOFIEJBOJD-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H14NO3PS/c1-9(13)3-4-10-5-7-11(8-6-10)17(14,15)12(2)16/h3-8H,16H2,1-2H3/b4-3+.
What are the key properties of N-methyl-4-[(E)-3-oxobut-1-enyl]-N-phosphanylbenzenesulfonamide?
N-methyl-4-[(E)-3-oxobut-1-enyl]-N-phosphanylbenzenesulfonamide has a molecular weight of 271.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(E)-3-oxobut-1-enyl]-N-phosphanylbenzenesulfonamide is sourced from PubChem (CID 170239284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).