4-[(4-methylphenyl)sulfonylmethyl]-N-(pyridin-3-ylmethyl)benzamide

C21H20N2O3S — CID 87000480

IUPAC4-[(4-methylphenyl)sulfonylmethyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3cccnc3)cc2)cc1
InChIInChI=1S/C21H20N2O3S/c1-16-4-10-20(11-5-16)27(25,26)15-17-6-8-19(9-7-17)21(24)23-14-18-3-2-12-22-13-18/h2-13H,14-15H2,1H3,(H,23,24)
InChIKeyRIPLHLAOMWIPEQ-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.29
Rot. Bonds6

About 4-[(4-methylphenyl)sulfonylmethyl]-N-(pyridin-3-ylmethyl)benzamide

4-[(4-methylphenyl)sulfonylmethyl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 87000480) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-[(4-methylphenyl)sulfonylmethyl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(4-methylphenyl)sulfonylmethyl]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID87000480
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name4-[(4-methylphenyl)sulfonylmethyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3cccnc3)cc2)cc1
InChIInChI=1S/C21H20N2O3S/c1-16-4-10-20(11-5-16)27(25,26)15-17-6-8-19(9-7-17)21(24)23-14-18-3-2-12-22-13-18/h2-13H,14-15H2,1H3,(H,23,24)
InChIKeyRIPLHLAOMWIPEQ-UHFFFAOYSA-N
XLogP3.29
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-ethyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 71471661
3-[(4-methylphenyl)sulfonylmethyl]pyridine
CID 14062684
1-N-[(4-methylphenyl)methyl]-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109054359
4-[4-[(4-tert-butylphenyl)sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 56963458
4-(aminomethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 28545926
N-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]-4-methylbenzamide
CID 119048599
4-[methyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 4801676
3-[2-(4-methylphenyl)sulfonylethyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133770
3-chloro-5-[(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 139390901
4-[[(4-methylbenzoyl)amino]methyl]benzenesulfonyl chloride
CID 98622583
4-N-(4-acetamidophenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047706
4-[(2-methylimidazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 43921887

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)sulfonylmethyl]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-[(4-methylphenyl)sulfonylmethyl]-N-(pyridin-3-ylmethyl)benzamide (CID 87000480) is 4-[(4-methylphenyl)sulfonylmethyl]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-[(4-methylphenyl)sulfonylmethyl]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-[(4-methylphenyl)sulfonylmethyl]-N-(pyridin-3-ylmethyl)benzamide is Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3cccnc3)cc2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)sulfonylmethyl]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is RIPLHLAOMWIPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-16-4-10-20(11-5-16)27(25,26)15-17-6-8-19(9-7-17)21(24)23-14-18-3-2-12-22-13-18/h2-13H,14-15H2,1H3,(H,23,24).
What are the key properties of 4-[(4-methylphenyl)sulfonylmethyl]-N-(pyridin-3-ylmethyl)benzamide?
4-[(4-methylphenyl)sulfonylmethyl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 380.47 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)sulfonylmethyl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 87000480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).