2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]pyridine-3-carboxamide

C23H24N2O5S2 — CID 25220963

IUPAC2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]pyridine-3-carboxamide
SMILESCOc1cc(CNC(=O)c2cccnc2SCCS(=O)(=O)c2ccccc2)cc(OC)c1
InChIInChI=1S/C23H24N2O5S2/c1-29-18-13-17(14-19(15-18)30-2)16-25-22(26)21-9-6-10-24-23(21)31-11-12-32(27,28)20-7-4-3-5-8-20/h3-10,13-15H,11-12,16H2,1-2H3,(H,25,26)
InChIKeyMCJUOGZRGYIFQB-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.59
Rot. Bonds10

About 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]pyridine-3-carboxamide

2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]pyridine-3-carboxamide (PubChem CID 25220963) has the molecular formula C23H24N2O5S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]pyridine-3-carboxamide
PubChem CID25220963
Molecular FormulaC23H24N2O5S2
Molecular Weight472.59 g/mol
Exact Mass472.11
IUPAC Name2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]pyridine-3-carboxamide
SMILESCOc1cc(CNC(=O)c2cccnc2SCCS(=O)(=O)c2ccccc2)cc(OC)c1
InChIInChI=1S/C23H24N2O5S2/c1-29-18-13-17(14-19(15-18)30-2)16-25-22(26)21-9-6-10-24-23(21)31-11-12-32(27,28)20-7-4-3-5-8-20/h3-10,13-15H,11-12,16H2,1-2H3,(H,25,26)
InChIKeyMCJUOGZRGYIFQB-UHFFFAOYSA-N
XLogP3.59
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 25222085
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide
CID 25221972
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-3-carboxamide
CID 25222082
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[2-(4-bromophenyl)ethyl]pyridine-3-carboxamide
CID 91053881
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(cyclohexylmethyl)pyridine-3-carboxamide
CID 25221518
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[1-(3,4-dimethylphenyl)ethyl]pyridine-3-carboxamide
CID 25221747
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 68729638
2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 68728428
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[(1R)-1-cyclohexylethyl]pyridine-3-carboxamide
CID 25221746
N-(3,3-dimethylbutyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carboxamide
CID 68729049
2-propylsulfanyl-N-[(4-sulfamoylphenyl)methyl]pyridine-3-carboxamide
CID 44775847
N-[(3,5-dimethoxyphenyl)methyl]pyridine-2-carboxamide
CID 47024016

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]pyridine-3-carboxamide (CID 25220963) is 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]pyridine-3-carboxamide is COc1cc(CNC(=O)c2cccnc2SCCS(=O)(=O)c2ccccc2)cc(OC)c1.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]pyridine-3-carboxamide?
The InChIKey is MCJUOGZRGYIFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S2/c1-29-18-13-17(14-19(15-18)30-2)16-25-22(26)21-9-6-10-24-23(21)31-11-12-32(27,28)20-7-4-3-5-8-20/h3-10,13-15H,11-12,16H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]pyridine-3-carboxamide?
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 25220963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).