methanol;4-methylbenzenesulfonamide;4-oxobutanamide

C12H20N2O5S — CID 143044654

IUPACmethanol;4-methylbenzenesulfonamide;4-oxobutanamide
SMILESCO.Cc1ccc(S(N)(=O)=O)cc1.NC(=O)CCC=O
InChIInChI=1S/C7H9NO2S.C4H7NO2.CH4O/c1-6-2-4-7(5-3-6)11(8,9)10;5-4(7)2-1-3-6;1-2/h2-5H,1H3,(H2,8,9,10);3H,1-2H2,(H2,5,7);2H,1H3
InChIKeyMMHJWJHSYWQNMX-UHFFFAOYSA-N
MW304.37 g/mol
LogP-0.30
Rot. Bonds4

About methanol;4-methylbenzenesulfonamide;4-oxobutanamide

methanol;4-methylbenzenesulfonamide;4-oxobutanamide (PubChem CID 143044654) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is methanol;4-methylbenzenesulfonamide;4-oxobutanamide.

Molecular Properties

Compound Namemethanol;4-methylbenzenesulfonamide;4-oxobutanamide
PubChem CID143044654
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Namemethanol;4-methylbenzenesulfonamide;4-oxobutanamide
SMILESCO.Cc1ccc(S(N)(=O)=O)cc1.NC(=O)CCC=O
InChIInChI=1S/C7H9NO2S.C4H7NO2.CH4O/c1-6-2-4-7(5-3-6)11(8,9)10;5-4(7)2-1-3-6;1-2/h2-5H,1H3,(H2,8,9,10);3H,1-2H2,(H2,5,7);2H,1H3
InChIKeyMMHJWJHSYWQNMX-UHFFFAOYSA-N
XLogP-0.30
TPSA140.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(4-methylbenzenesulfonamide);selane
CID 173300479
methane;4-methylbenzenesulfonamide
CID 66673954
aminourea;4-methylbenzenesulfonamide
CID 174801132
4-(4-sulfamoylphenyl)butanamide
CID 145476026
acetonitrile;4-methylbenzenesulfonamide
CID 67578872
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(4-sulfamoylphenyl)propanamide
CID 33426034
methane;4-(4-methylphenyl)-4-oxobutanal
CID 143644548
8-(4-sulfamoylphenyl)octanamide
CID 67422603
4-methylbenzenesulfonic acid;octadecanamide
CID 174323507
3-(4-methylphenyl)sulfonyl-2-oxopropanal
CID 174250948
[4-(4-methylphenyl)phenyl] 4-oxobutanoate
CID 142352352
4-[2-(4-methylphenyl)phenyl]benzenesulfonamide
CID 23451018

Frequently Asked Questions

What is the IUPAC name of methanol;4-methylbenzenesulfonamide;4-oxobutanamide?
The IUPAC name of methanol;4-methylbenzenesulfonamide;4-oxobutanamide (CID 143044654) is methanol;4-methylbenzenesulfonamide;4-oxobutanamide.
What is the SMILES notation for methanol;4-methylbenzenesulfonamide;4-oxobutanamide?
The canonical SMILES for methanol;4-methylbenzenesulfonamide;4-oxobutanamide is CO.Cc1ccc(S(N)(=O)=O)cc1.NC(=O)CCC=O.
What is the InChIKey of methanol;4-methylbenzenesulfonamide;4-oxobutanamide?
The InChIKey is MMHJWJHSYWQNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S.C4H7NO2.CH4O/c1-6-2-4-7(5-3-6)11(8,9)10;5-4(7)2-1-3-6;1-2/h2-5H,1H3,(H2,8,9,10);3H,1-2H2,(H2,5,7);2H,1H3.
What are the key properties of methanol;4-methylbenzenesulfonamide;4-oxobutanamide?
methanol;4-methylbenzenesulfonamide;4-oxobutanamide has a molecular weight of 304.37 g/mol, XLogP of -0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;4-methylbenzenesulfonamide;4-oxobutanamide is sourced from PubChem (CID 143044654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).