2-(4-methyl-N-(4-methylphenyl)anilino)ethyl methanesulfonate

C17H21NO3S — CID 91734245

IUPAC2-(4-methyl-N-(4-methylphenyl)anilino)ethyl methanesulfonate
SMILESCc1ccc(N(CCOS(C)(=O)=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H21NO3S/c1-14-4-8-16(9-5-14)18(12-13-21-22(3,19)20)17-10-6-15(2)7-11-17/h4-11H,12-13H2,1-3H3
InChIKeyMTOCWVCHXZGLRT-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.42
Rot. Bonds6

About 2-(4-methyl-N-(4-methylphenyl)anilino)ethyl methanesulfonate

2-(4-methyl-N-(4-methylphenyl)anilino)ethyl methanesulfonate (PubChem CID 91734245) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-(4-methyl-N-(4-methylphenyl)anilino)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(4-methyl-N-(4-methylphenyl)anilino)ethyl methanesulfonate
PubChem CID91734245
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name2-(4-methyl-N-(4-methylphenyl)anilino)ethyl methanesulfonate
SMILESCc1ccc(N(CCOS(C)(=O)=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H21NO3S/c1-14-4-8-16(9-5-14)18(12-13-21-22(3,19)20)17-10-6-15(2)7-11-17/h4-11H,12-13H2,1-3H3
InChIKeyMTOCWVCHXZGLRT-UHFFFAOYSA-N
XLogP3.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-N-(4-methylphenyl)anilino)ethyl methanesulfonate?
The IUPAC name of 2-(4-methyl-N-(4-methylphenyl)anilino)ethyl methanesulfonate (CID 91734245) is 2-(4-methyl-N-(4-methylphenyl)anilino)ethyl methanesulfonate.
What is the SMILES notation for 2-(4-methyl-N-(4-methylphenyl)anilino)ethyl methanesulfonate?
The canonical SMILES for 2-(4-methyl-N-(4-methylphenyl)anilino)ethyl methanesulfonate is Cc1ccc(N(CCOS(C)(=O)=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-methyl-N-(4-methylphenyl)anilino)ethyl methanesulfonate?
The InChIKey is MTOCWVCHXZGLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-14-4-8-16(9-5-14)18(12-13-21-22(3,19)20)17-10-6-15(2)7-11-17/h4-11H,12-13H2,1-3H3.
What are the key properties of 2-(4-methyl-N-(4-methylphenyl)anilino)ethyl methanesulfonate?
2-(4-methyl-N-(4-methylphenyl)anilino)ethyl methanesulfonate has a molecular weight of 319.43 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-N-(4-methylphenyl)anilino)ethyl methanesulfonate is sourced from PubChem (CID 91734245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).