2-(4-cyano-N-methylanilino)ethyl 4-methylbenzenesulfonate

C17H18N2O3S — CID 86222074

IUPAC2-(4-cyano-N-methylanilino)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCN(C)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H18N2O3S/c1-14-3-9-17(10-4-14)23(20,21)22-12-11-19(2)16-7-5-15(13-18)6-8-16/h3-10H,11-12H2,1-2H3
InChIKeyOYCDJBDFAWTHPV-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.71
Rot. Bonds6

About 2-(4-cyano-N-methylanilino)ethyl 4-methylbenzenesulfonate

2-(4-cyano-N-methylanilino)ethyl 4-methylbenzenesulfonate (PubChem CID 86222074) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-(4-cyano-N-methylanilino)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(4-cyano-N-methylanilino)ethyl 4-methylbenzenesulfonate
PubChem CID86222074
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name2-(4-cyano-N-methylanilino)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCN(C)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H18N2O3S/c1-14-3-9-17(10-4-14)23(20,21)22-12-11-19(2)16-7-5-15(13-18)6-8-16/h3-10H,11-12H2,1-2H3
InChIKeyOYCDJBDFAWTHPV-UHFFFAOYSA-N
XLogP2.71
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-cyano-4-isocyano-3-methylbuta-1,3-dienyl)-N-methylanilino]ethyl 4-methylbenzenesulfonate
CID 76558877
4-[2-(4-cyano-N-methylanilino)ethyl-methylamino]benzonitrile
CID 46837999
ethyl 4-cyanobenzenesulfonate
CID 10878452
2-[4-(6-bromo-1H-benzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate
CID 139235315
N-(4-cyanophenyl)-4-methyl-N-phenylbenzenesulfonamide
CID 22292988
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
3-(5-cyano-2-methoxyphenoxy)propyl 4-methylbenzenesulfonate
CID 141419152
4-(4-methylphenyl)but-3-ynyl 4-methylbenzenesulfonate
CID 13204855
4-[2-(2-chloroethoxy)ethyl-methylamino]benzonitrile
CID 63666709
6-(dimethylamino)hexyl 4-methylbenzenesulfonate
CID 164710675
2-[methyl-[2-(4-methylphenyl)imidazo[1,2-a]pyridin-7-yl]amino]ethyl 4-methylbenzenesulfonate
CID 155583128
N'-(4-cyanophenyl)sulfonyl-4-methylbenzenesulfonohydrazide
CID 8500681

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-N-methylanilino)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(4-cyano-N-methylanilino)ethyl 4-methylbenzenesulfonate (CID 86222074) is 2-(4-cyano-N-methylanilino)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(4-cyano-N-methylanilino)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(4-cyano-N-methylanilino)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCN(C)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 2-(4-cyano-N-methylanilino)ethyl 4-methylbenzenesulfonate?
The InChIKey is OYCDJBDFAWTHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-14-3-9-17(10-4-14)23(20,21)22-12-11-19(2)16-7-5-15(13-18)6-8-16/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-(4-cyano-N-methylanilino)ethyl 4-methylbenzenesulfonate?
2-(4-cyano-N-methylanilino)ethyl 4-methylbenzenesulfonate has a molecular weight of 330.41 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-N-methylanilino)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86222074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).