N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-ethylsulfonylbenzamide

C17H21N3O3S — CID 51078678

IUPACN-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccccc1C(=O)NCc1ccnc(N(C)C)c1
InChIInChI=1S/C17H21N3O3S/c1-4-24(22,23)15-8-6-5-7-14(15)17(21)19-12-13-9-10-18-16(11-13)20(2)3/h5-11H,4,12H2,1-3H3,(H,19,21)
InChIKeyMHUMJAUWRVTPNL-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.87
Rot. Bonds6

About N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-ethylsulfonylbenzamide

N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-ethylsulfonylbenzamide (PubChem CID 51078678) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-ethylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-ethylsulfonylbenzamide
PubChem CID51078678
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccccc1C(=O)NCc1ccnc(N(C)C)c1
InChIInChI=1S/C17H21N3O3S/c1-4-24(22,23)15-8-6-5-7-14(15)17(21)19-12-13-9-10-18-16(11-13)20(2)3/h5-11H,4,12H2,1-3H3,(H,19,21)
InChIKeyMHUMJAUWRVTPNL-UHFFFAOYSA-N
XLogP1.87
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-ethylsulfonylbenzamide?
The IUPAC name of N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-ethylsulfonylbenzamide (CID 51078678) is N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-ethylsulfonylbenzamide.
What is the SMILES notation for N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-ethylsulfonylbenzamide?
The canonical SMILES for N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-ethylsulfonylbenzamide is CCS(=O)(=O)c1ccccc1C(=O)NCc1ccnc(N(C)C)c1.
What is the InChIKey of N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-ethylsulfonylbenzamide?
The InChIKey is MHUMJAUWRVTPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-4-24(22,23)15-8-6-5-7-14(15)17(21)19-12-13-9-10-18-16(11-13)20(2)3/h5-11H,4,12H2,1-3H3,(H,19,21).
What are the key properties of N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-ethylsulfonylbenzamide?
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-ethylsulfonylbenzamide has a molecular weight of 347.44 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-ethylsulfonylbenzamide is sourced from PubChem (CID 51078678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).