(N-acetyl-4-cyanoanilino) methanesulfonate

C10H10N2O4S — CID 13158215

IUPAC(N-acetyl-4-cyanoanilino) methanesulfonate
SMILESCC(=O)N(OS(C)(=O)=O)c1ccc(C#N)cc1
InChIInChI=1S/C10H10N2O4S/c1-8(13)12(16-17(2,14)15)10-5-3-9(7-11)4-6-10/h3-6H,1-2H3
InChIKeyKUVAQPQBVKVSER-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.80
Rot. Bonds3

About (N-acetyl-4-cyanoanilino) methanesulfonate

(N-acetyl-4-cyanoanilino) methanesulfonate (PubChem CID 13158215) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is (N-acetyl-4-cyanoanilino) methanesulfonate.

Molecular Properties

Compound Name(N-acetyl-4-cyanoanilino) methanesulfonate
PubChem CID13158215
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name(N-acetyl-4-cyanoanilino) methanesulfonate
SMILESCC(=O)N(OS(C)(=O)=O)c1ccc(C#N)cc1
InChIInChI=1S/C10H10N2O4S/c1-8(13)12(16-17(2,14)15)10-5-3-9(7-11)4-6-10/h3-6H,1-2H3
InChIKeyKUVAQPQBVKVSER-UHFFFAOYSA-N
XLogP0.80
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-cyanophenyl)methanesulfonohydrazide
CID 163198401
N-(4-cyanophenyl)-N-methylpyrrolidine-1-sulfonamide
CID 55142534
3-(4-cyano-N-methylsulfonylanilino)-N-(4-cyanophenyl)propanamide
CID 113147041
methyl 4-(4-cyano-N-methylanilino)-2-methylbut-2-enoate
CID 77074180
N-(4-cyanophenoxy)acetamide
CID 174609340
4-cyano-N-methylsulfonylbenzamide
CID 47232721
N-[4-[(4-cyanophenyl)-methylsulfamoyl]phenyl]acetamide
CID 121238654
2-[2-(4-cyano-N-methylanilino)-2-oxoethoxy]acetic acid
CID 62983344
propan-2-yl 2-(4-cyano-N-methylanilino)acetate
CID 62971958
4-(2-methyl-3-oxobutan-2-yl)benzonitrile
CID 53344188
methyl 2-[[N-acetyl-4-(4-cyanophenyl)anilino]-methylamino]acetate
CID 54100300
N-(4-cyanophenyl)-3-(4-methyl-N-methylsulfonylanilino)propanamide
CID 113141999

Frequently Asked Questions

What is the IUPAC name of (N-acetyl-4-cyanoanilino) methanesulfonate?
The IUPAC name of (N-acetyl-4-cyanoanilino) methanesulfonate (CID 13158215) is (N-acetyl-4-cyanoanilino) methanesulfonate.
What is the SMILES notation for (N-acetyl-4-cyanoanilino) methanesulfonate?
The canonical SMILES for (N-acetyl-4-cyanoanilino) methanesulfonate is CC(=O)N(OS(C)(=O)=O)c1ccc(C#N)cc1.
What is the InChIKey of (N-acetyl-4-cyanoanilino) methanesulfonate?
The InChIKey is KUVAQPQBVKVSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c1-8(13)12(16-17(2,14)15)10-5-3-9(7-11)4-6-10/h3-6H,1-2H3.
What are the key properties of (N-acetyl-4-cyanoanilino) methanesulfonate?
(N-acetyl-4-cyanoanilino) methanesulfonate has a molecular weight of 254.27 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (N-acetyl-4-cyanoanilino) methanesulfonate is sourced from PubChem (CID 13158215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).