acetonitrile;4-methylbenzenesulfonamide

C9H12N2O2S — CID 67578872

IUPACacetonitrile;4-methylbenzenesulfonamide
SMILESCC#N.Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C7H9NO2S.C2H3N/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-3/h2-5H,1H3,(H2,8,9,10);1H3
InChIKeyYDQXVVOADSTXRJ-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.17
Rot. Bonds1

About acetonitrile;4-methylbenzenesulfonamide

acetonitrile;4-methylbenzenesulfonamide (PubChem CID 67578872) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is acetonitrile;4-methylbenzenesulfonamide.

Molecular Properties

Compound Nameacetonitrile;4-methylbenzenesulfonamide
PubChem CID67578872
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Nameacetonitrile;4-methylbenzenesulfonamide
SMILESCC#N.Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C7H9NO2S.C2H3N/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-3/h2-5H,1H3,(H2,8,9,10);1H3
InChIKeyYDQXVVOADSTXRJ-UHFFFAOYSA-N
XLogP1.17
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis(4-methylbenzenesulfonamide);selane
CID 173300479
methane;4-methylbenzenesulfonamide
CID 66673954
4-[2-(4-methylphenyl)phenyl]benzenesulfonamide
CID 23451018
aminourea;4-methylbenzenesulfonamide
CID 174801132
4-aminobenzenesulfonamide;fluoromethane
CID 159574204
4-aminobenzenesulfonamide;azanylidyneazanium
CID 21219865
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933
CID 159358457
CID 159358457
adamantan-1-amine;4-methylbenzenesulfonamide
CID 22906575
(Z)-(4-methylphenyl)-oxido-[(4-sulfamoylphenyl)hydrazinylidene]azanium
CID 137072672
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088

Frequently Asked Questions

What is the IUPAC name of acetonitrile;4-methylbenzenesulfonamide?
The IUPAC name of acetonitrile;4-methylbenzenesulfonamide (CID 67578872) is acetonitrile;4-methylbenzenesulfonamide.
What is the SMILES notation for acetonitrile;4-methylbenzenesulfonamide?
The canonical SMILES for acetonitrile;4-methylbenzenesulfonamide is CC#N.Cc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of acetonitrile;4-methylbenzenesulfonamide?
The InChIKey is YDQXVVOADSTXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S.C2H3N/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-3/h2-5H,1H3,(H2,8,9,10);1H3.
What are the key properties of acetonitrile;4-methylbenzenesulfonamide?
acetonitrile;4-methylbenzenesulfonamide has a molecular weight of 212.27 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;4-methylbenzenesulfonamide is sourced from PubChem (CID 67578872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).