2-methylidene-N-(4-methylphenyl)sulfonylbutanediamide

C12H14N2O4S — CID 54560302

IUPAC2-methylidene-N-(4-methylphenyl)sulfonylbutanediamide
SMILESC=C(CC(N)=O)C(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14N2O4S/c1-8-3-5-10(6-4-8)19(17,18)14-12(16)9(2)7-11(13)15/h3-6H,2,7H2,1H3,(H2,13,15)(H,14,16)
InChIKeyZQBPFIHQWMPIFN-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.23
Rot. Bonds5

About 2-methylidene-N-(4-methylphenyl)sulfonylbutanediamide

2-methylidene-N-(4-methylphenyl)sulfonylbutanediamide (PubChem CID 54560302) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-methylidene-N-(4-methylphenyl)sulfonylbutanediamide.

Molecular Properties

Compound Name2-methylidene-N-(4-methylphenyl)sulfonylbutanediamide
PubChem CID54560302
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-methylidene-N-(4-methylphenyl)sulfonylbutanediamide
SMILESC=C(CC(N)=O)C(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14N2O4S/c1-8-3-5-10(6-4-8)19(17,18)14-12(16)9(2)7-11(13)15/h3-6H,2,7H2,1H3,(H2,13,15)(H,14,16)
InChIKeyZQBPFIHQWMPIFN-UHFFFAOYSA-N
XLogP0.23
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)sulfonylurea;urea
CID 160676948
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
3-(4-methylphenyl)sulfonyl-1,1-bis(prop-2-enyl)urea
CID 4628428
4-methyl-N-(1-phenylethenyl)benzenesulfonamide
CID 11471299
triethyl-[(4-methylphenyl)sulfonylcarbamoyl]phosphanium
CID 134977826
sulfamoyl N-(4-methylphenyl)sulfonylcarbamate
CID 10017321
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
N-(2-fluoroprop-2-enyl)-4-methylbenzenesulfonamide
CID 16723470
1-amino-3-(4-methylphenyl)sulfonylthiourea
CID 91622634
1-[(4-methylphenyl)sulfonylamino]ethenyl (1Z)-N-aminomethanimidothioate
CID 87092200
S-prop-2-enyl N-(4-methylphenyl)sulfonylcarbamothioate
CID 88768451
1-(4-methylphenyl)sulfonylethenamine
CID 57364782

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-N-(4-methylphenyl)sulfonylbutanediamide?
The IUPAC name of 2-methylidene-N-(4-methylphenyl)sulfonylbutanediamide (CID 54560302) is 2-methylidene-N-(4-methylphenyl)sulfonylbutanediamide.
What is the SMILES notation for 2-methylidene-N-(4-methylphenyl)sulfonylbutanediamide?
The canonical SMILES for 2-methylidene-N-(4-methylphenyl)sulfonylbutanediamide is C=C(CC(N)=O)C(=O)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-methylidene-N-(4-methylphenyl)sulfonylbutanediamide?
The InChIKey is ZQBPFIHQWMPIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-8-3-5-10(6-4-8)19(17,18)14-12(16)9(2)7-11(13)15/h3-6H,2,7H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of 2-methylidene-N-(4-methylphenyl)sulfonylbutanediamide?
2-methylidene-N-(4-methylphenyl)sulfonylbutanediamide has a molecular weight of 282.32 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-N-(4-methylphenyl)sulfonylbutanediamide is sourced from PubChem (CID 54560302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).