2-(3-methylbutylsulfonyl)-N-(4-methyl-2-pyridinyl)benzamide

C18H22N2O3S — CID 27161275

IUPAC2-(3-methylbutylsulfonyl)-N-(4-methyl-2-pyridinyl)benzamide
SMILESCc1ccnc(NC(=O)c2ccccc2S(=O)(=O)CCC(C)C)c1
InChIInChI=1S/C18H22N2O3S/c1-13(2)9-11-24(22,23)16-7-5-4-6-15(16)18(21)20-17-12-14(3)8-10-19-17/h4-8,10,12-13H,9,11H2,1-3H3,(H,19,20,21)
InChIKeyXJTAFOQRJIJYHO-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.46
Rot. Bonds6

About 2-(3-methylbutylsulfonyl)-N-(4-methyl-2-pyridinyl)benzamide

2-(3-methylbutylsulfonyl)-N-(4-methyl-2-pyridinyl)benzamide (PubChem CID 27161275) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-(3-methylbutylsulfonyl)-N-(4-methyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name2-(3-methylbutylsulfonyl)-N-(4-methyl-2-pyridinyl)benzamide
PubChem CID27161275
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name2-(3-methylbutylsulfonyl)-N-(4-methyl-2-pyridinyl)benzamide
SMILESCc1ccnc(NC(=O)c2ccccc2S(=O)(=O)CCC(C)C)c1
InChIInChI=1S/C18H22N2O3S/c1-13(2)9-11-24(22,23)16-7-5-4-6-15(16)18(21)20-17-12-14(3)8-10-19-17/h4-8,10,12-13H,9,11H2,1-3H3,(H,19,20,21)
InChIKeyXJTAFOQRJIJYHO-UHFFFAOYSA-N
XLogP3.46
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylsulfonyl)-N-(4-methyl-2-pyridinyl)benzamide?
The IUPAC name of 2-(3-methylbutylsulfonyl)-N-(4-methyl-2-pyridinyl)benzamide (CID 27161275) is 2-(3-methylbutylsulfonyl)-N-(4-methyl-2-pyridinyl)benzamide.
What is the SMILES notation for 2-(3-methylbutylsulfonyl)-N-(4-methyl-2-pyridinyl)benzamide?
The canonical SMILES for 2-(3-methylbutylsulfonyl)-N-(4-methyl-2-pyridinyl)benzamide is Cc1ccnc(NC(=O)c2ccccc2S(=O)(=O)CCC(C)C)c1.
What is the InChIKey of 2-(3-methylbutylsulfonyl)-N-(4-methyl-2-pyridinyl)benzamide?
The InChIKey is XJTAFOQRJIJYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-13(2)9-11-24(22,23)16-7-5-4-6-15(16)18(21)20-17-12-14(3)8-10-19-17/h4-8,10,12-13H,9,11H2,1-3H3,(H,19,20,21).
What are the key properties of 2-(3-methylbutylsulfonyl)-N-(4-methyl-2-pyridinyl)benzamide?
2-(3-methylbutylsulfonyl)-N-(4-methyl-2-pyridinyl)benzamide has a molecular weight of 346.45 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfonyl)-N-(4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 27161275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).