2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-3-carboxamide

C23H22N2O4S2 — CID 25222082

IUPAC2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)CCO2)c1cccnc1SCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H22N2O4S2/c26-22(25-16-17-8-9-21-18(15-17)10-12-29-21)20-7-4-11-24-23(20)30-13-14-31(27,28)19-5-2-1-3-6-19/h1-9,11,15H,10,12-14,16H2,(H,25,26)
InChIKeyQXPCZEWIXAYFMK-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.51
Rot. Bonds8

About 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-3-carboxamide

2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-3-carboxamide (PubChem CID 25222082) has the molecular formula C23H22N2O4S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-3-carboxamide
PubChem CID25222082
Molecular FormulaC23H22N2O4S2
Molecular Weight454.57 g/mol
Exact Mass454.10
IUPAC Name2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)CCO2)c1cccnc1SCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H22N2O4S2/c26-22(25-16-17-8-9-21-18(15-17)10-12-29-21)20-7-4-11-24-23(20)30-13-14-31(27,28)19-5-2-1-3-6-19/h1-9,11,15H,10,12-14,16H2,(H,25,26)
InChIKeyQXPCZEWIXAYFMK-UHFFFAOYSA-N
XLogP3.51
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[(3,5-dimethoxyphenyl)methyl]pyridine-3-carboxamide
CID 25220963
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide
CID 25221972
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-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 68729638
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methoxybenzamide
CID 110787049
N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methylsulfanylpyridine-3-carboxamide
CID 97042451
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[(1R)-1-cyclohexylethyl]pyridine-3-carboxamide
CID 25221746
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-4-carboxamide;hydrochloride
CID 110787070
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(1,3-dioxol-2-ylmethyl)-N-methylpyridine-3-carboxamide
CID 141230978
2-propylsulfanyl-N-[(4-sulfamoylphenyl)methyl]pyridine-3-carboxamide
CID 44775847

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-3-carboxamide (CID 25222082) is 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-3-carboxamide is O=C(NCc1ccc2c(c1)CCO2)c1cccnc1SCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-3-carboxamide?
The InChIKey is QXPCZEWIXAYFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S2/c26-22(25-16-17-8-9-21-18(15-17)10-12-29-21)20-7-4-11-24-23(20)30-13-14-31(27,28)19-5-2-1-3-6-19/h1-9,11,15H,10,12-14,16H2,(H,25,26).
What are the key properties of 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-3-carboxamide?
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-3-carboxamide has a molecular weight of 454.57 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 25222082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).