3-(4-methylsulfonylphenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]propanamide

C21H21N3O3S — CID 91817157

IUPAC3-(4-methylsulfonylphenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]propanamide
SMILESCS(=O)(=O)c1ccc(CCC(=O)NCc2cccnc2-c2cccnc2)cc1
InChIInChI=1S/C21H21N3O3S/c1-28(26,27)19-9-6-16(7-10-19)8-11-20(25)24-15-18-5-3-13-23-21(18)17-4-2-12-22-14-17/h2-7,9-10,12-14H,8,11,15H2,1H3,(H,24,25)
InChIKeyJSSYXUJMRZSKKL-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.80
Rot. Bonds7

About 3-(4-methylsulfonylphenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]propanamide

3-(4-methylsulfonylphenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]propanamide (PubChem CID 91817157) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]propanamide.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]propanamide
PubChem CID91817157
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name3-(4-methylsulfonylphenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]propanamide
SMILESCS(=O)(=O)c1ccc(CCC(=O)NCc2cccnc2-c2cccnc2)cc1
InChIInChI=1S/C21H21N3O3S/c1-28(26,27)19-9-6-16(7-10-19)8-11-20(25)24-15-18-5-3-13-23-21(18)17-4-2-12-22-14-17/h2-7,9-10,12-14H,8,11,15H2,1H3,(H,24,25)
InChIKeyJSSYXUJMRZSKKL-UHFFFAOYSA-N
XLogP2.80
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-pyridin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 91816031
1-[(4-chlorophenyl)methyl]-3-[(2-pyridin-3-yl-3-pyridinyl)methyl]urea
CID 91817173
3-(4-ethylphenyl)-N-[(4-methylsulfonylphenyl)methyl]propanamide
CID 110784514
3-(4-methoxyphenyl)-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]propanamide
CID 122275254
N-[(2-pyridin-3-yl-3-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 91817167
3-(4-methoxyphenyl)-N-[(4-methylsulfonylphenyl)methyl]propanamide
CID 110784513
N-[(4-methylsulfonylphenyl)methyl]-3-(4-propan-2-ylphenyl)propanamide
CID 60511799
3-[4-(cyclopentylsulfamoyl)phenyl]-N-(pyridin-3-ylmethyl)propanamide
CID 110355634
3-(3,4-dichlorophenyl)-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]propanamide
CID 122275297
N-methyl-3-(4-pyridin-3-ylphenyl)propanamide
CID 58452186
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]acetamide
CID 91817154
3-(4-methylsulfanylphenyl)-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]propanamide
CID 91625780

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]propanamide?
The IUPAC name of 3-(4-methylsulfonylphenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]propanamide (CID 91817157) is 3-(4-methylsulfonylphenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]propanamide.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]propanamide?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]propanamide is CS(=O)(=O)c1ccc(CCC(=O)NCc2cccnc2-c2cccnc2)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]propanamide?
The InChIKey is JSSYXUJMRZSKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-28(26,27)19-9-6-16(7-10-19)8-11-20(25)24-15-18-5-3-13-23-21(18)17-4-2-12-22-14-17/h2-7,9-10,12-14H,8,11,15H2,1H3,(H,24,25).
What are the key properties of 3-(4-methylsulfonylphenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]propanamide?
3-(4-methylsulfonylphenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]propanamide has a molecular weight of 395.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]propanamide is sourced from PubChem (CID 91817157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).