3-[(4-ethylsulfonylanilino)methyl]-N,N-dimethylpyridin-2-amine

C16H21N3O2S — CID 100663511

IUPAC3-[(4-ethylsulfonylanilino)methyl]-N,N-dimethylpyridin-2-amine
SMILESCCS(=O)(=O)c1ccc(NCc2cccnc2N(C)C)cc1
InChIInChI=1S/C16H21N3O2S/c1-4-22(20,21)15-9-7-14(8-10-15)18-12-13-6-5-11-17-16(13)19(2)3/h5-11,18H,4,12H2,1-3H3
InChIKeyXMHIVHZWTKACJE-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.55
Rot. Bonds6

About 3-[(4-ethylsulfonylanilino)methyl]-N,N-dimethylpyridin-2-amine

3-[(4-ethylsulfonylanilino)methyl]-N,N-dimethylpyridin-2-amine (PubChem CID 100663511) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-[(4-ethylsulfonylanilino)methyl]-N,N-dimethylpyridin-2-amine.

Molecular Properties

Compound Name3-[(4-ethylsulfonylanilino)methyl]-N,N-dimethylpyridin-2-amine
PubChem CID100663511
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name3-[(4-ethylsulfonylanilino)methyl]-N,N-dimethylpyridin-2-amine
SMILESCCS(=O)(=O)c1ccc(NCc2cccnc2N(C)C)cc1
InChIInChI=1S/C16H21N3O2S/c1-4-22(20,21)15-9-7-14(8-10-15)18-12-13-6-5-11-17-16(13)19(2)3/h5-11,18H,4,12H2,1-3H3
InChIKeyXMHIVHZWTKACJE-UHFFFAOYSA-N
XLogP2.55
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylsulfonylanilino)methyl]-N,N-dimethylpyridin-2-amine?
The IUPAC name of 3-[(4-ethylsulfonylanilino)methyl]-N,N-dimethylpyridin-2-amine (CID 100663511) is 3-[(4-ethylsulfonylanilino)methyl]-N,N-dimethylpyridin-2-amine.
What is the SMILES notation for 3-[(4-ethylsulfonylanilino)methyl]-N,N-dimethylpyridin-2-amine?
The canonical SMILES for 3-[(4-ethylsulfonylanilino)methyl]-N,N-dimethylpyridin-2-amine is CCS(=O)(=O)c1ccc(NCc2cccnc2N(C)C)cc1.
What is the InChIKey of 3-[(4-ethylsulfonylanilino)methyl]-N,N-dimethylpyridin-2-amine?
The InChIKey is XMHIVHZWTKACJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-4-22(20,21)15-9-7-14(8-10-15)18-12-13-6-5-11-17-16(13)19(2)3/h5-11,18H,4,12H2,1-3H3.
What are the key properties of 3-[(4-ethylsulfonylanilino)methyl]-N,N-dimethylpyridin-2-amine?
3-[(4-ethylsulfonylanilino)methyl]-N,N-dimethylpyridin-2-amine has a molecular weight of 319.43 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylsulfonylanilino)methyl]-N,N-dimethylpyridin-2-amine is sourced from PubChem (CID 100663511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).