3-[(2-methylphenyl)methylsulfonyl]-N-(pyridin-3-ylmethyl)propanamide

C17H20N2O3S — CID 5054987

IUPAC3-[(2-methylphenyl)methylsulfonyl]-N-(pyridin-3-ylmethyl)propanamide
SMILESCc1ccccc1CS(=O)(=O)CCC(=O)NCc1cccnc1
InChIInChI=1S/C17H20N2O3S/c1-14-5-2-3-7-16(14)13-23(21,22)10-8-17(20)19-12-15-6-4-9-18-11-15/h2-7,9,11H,8,10,12-13H2,1H3,(H,19,20)
InChIKeySESWEJUBGMKJLQ-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.01
Rot. Bonds7

About 3-[(2-methylphenyl)methylsulfonyl]-N-(pyridin-3-ylmethyl)propanamide

3-[(2-methylphenyl)methylsulfonyl]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 5054987) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methylsulfonyl]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(2-methylphenyl)methylsulfonyl]-N-(pyridin-3-ylmethyl)propanamide
PubChem CID5054987
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name3-[(2-methylphenyl)methylsulfonyl]-N-(pyridin-3-ylmethyl)propanamide
SMILESCc1ccccc1CS(=O)(=O)CCC(=O)NCc1cccnc1
InChIInChI=1S/C17H20N2O3S/c1-14-5-2-3-7-16(14)13-23(21,22)10-8-17(20)19-12-15-6-4-9-18-11-15/h2-7,9,11H,8,10,12-13H2,1H3,(H,19,20)
InChIKeySESWEJUBGMKJLQ-UHFFFAOYSA-N
XLogP2.01
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methylsulfonyl]-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 3-[(2-methylphenyl)methylsulfonyl]-N-(pyridin-3-ylmethyl)propanamide (CID 5054987) is 3-[(2-methylphenyl)methylsulfonyl]-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-[(2-methylphenyl)methylsulfonyl]-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 3-[(2-methylphenyl)methylsulfonyl]-N-(pyridin-3-ylmethyl)propanamide is Cc1ccccc1CS(=O)(=O)CCC(=O)NCc1cccnc1.
What is the InChIKey of 3-[(2-methylphenyl)methylsulfonyl]-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is SESWEJUBGMKJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-14-5-2-3-7-16(14)13-23(21,22)10-8-17(20)19-12-15-6-4-9-18-11-15/h2-7,9,11H,8,10,12-13H2,1H3,(H,19,20).
What are the key properties of 3-[(2-methylphenyl)methylsulfonyl]-N-(pyridin-3-ylmethyl)propanamide?
3-[(2-methylphenyl)methylsulfonyl]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 332.43 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methylsulfonyl]-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 5054987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).