[2-(cyanomethyl)-5-methoxyanilino] 4-methylbenzenesulfonate

C16H16N2O4S — CID 57137909

IUPAC[2-(cyanomethyl)-5-methoxyanilino] 4-methylbenzenesulfonate
SMILESCOc1ccc(CC#N)c(NOS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C16H16N2O4S/c1-12-3-7-15(8-4-12)23(19,20)22-18-16-11-14(21-2)6-5-13(16)9-10-17/h3-8,11,18H,9H2,1-2H3
InChIKeyVKQNLIXEHWIVFL-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.80
Rot. Bonds6

About [2-(cyanomethyl)-5-methoxyanilino] 4-methylbenzenesulfonate

[2-(cyanomethyl)-5-methoxyanilino] 4-methylbenzenesulfonate (PubChem CID 57137909) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is [2-(cyanomethyl)-5-methoxyanilino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(cyanomethyl)-5-methoxyanilino] 4-methylbenzenesulfonate
PubChem CID57137909
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name[2-(cyanomethyl)-5-methoxyanilino] 4-methylbenzenesulfonate
SMILESCOc1ccc(CC#N)c(NOS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C16H16N2O4S/c1-12-3-7-15(8-4-12)23(19,20)22-18-16-11-14(21-2)6-5-13(16)9-10-17/h3-8,11,18H,9H2,1-2H3
InChIKeyVKQNLIXEHWIVFL-UHFFFAOYSA-N
XLogP2.80
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[3-(cyanomethyl)thiophen-2-yl]amino] 4-methylbenzenesulfonate
CID 57195972
[[cyano-(4-methoxyphenyl)methyl]amino] 4-methylbenzenesulfonate
CID 151994611
2-(4-methoxy-2-nitrophenyl)acetonitrile
CID 11183126
N-(5-methoxy-2-methylphenyl)-4-methylbenzenesulfonamide
CID 5146130
2-(2-formyl-4-methoxyphenyl)acetonitrile
CID 55265214
2-[(4-methylphenyl)sulfonyloxyamino]benzoic acid
CID 15210078
N-(5-methoxy-2-phenylphenyl)-4-methylbenzenesulfonamide
CID 169370137
(methoxyamino) 4-methylbenzenesulfonate
CID 175159749
(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) 4-methylbenzenesulfonate
CID 118409335
N-(cyanomethyl)-N-[[2-[[cyanomethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide
CID 154653299
[(2-methoxy-3,4-dihydronaphthalen-1-yl)amino] 4-methylbenzenesulfonate
CID 57175041
N-[cyano-(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 71417579

Frequently Asked Questions

What is the IUPAC name of [2-(cyanomethyl)-5-methoxyanilino] 4-methylbenzenesulfonate?
The IUPAC name of [2-(cyanomethyl)-5-methoxyanilino] 4-methylbenzenesulfonate (CID 57137909) is [2-(cyanomethyl)-5-methoxyanilino] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(cyanomethyl)-5-methoxyanilino] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(cyanomethyl)-5-methoxyanilino] 4-methylbenzenesulfonate is COc1ccc(CC#N)c(NOS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of [2-(cyanomethyl)-5-methoxyanilino] 4-methylbenzenesulfonate?
The InChIKey is VKQNLIXEHWIVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-12-3-7-15(8-4-12)23(19,20)22-18-16-11-14(21-2)6-5-13(16)9-10-17/h3-8,11,18H,9H2,1-2H3.
What are the key properties of [2-(cyanomethyl)-5-methoxyanilino] 4-methylbenzenesulfonate?
[2-(cyanomethyl)-5-methoxyanilino] 4-methylbenzenesulfonate has a molecular weight of 332.38 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyanomethyl)-5-methoxyanilino] 4-methylbenzenesulfonate is sourced from PubChem (CID 57137909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).