2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(1,3-dioxol-2-ylmethyl)-N-methylpyridine-3-carboxamide

C19H20N2O5S2 — CID 141230978

IUPAC2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(1,3-dioxol-2-ylmethyl)-N-methylpyridine-3-carboxamide
SMILESCN(CC1OC=CO1)C(=O)c1cccnc1SCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20N2O5S2/c1-21(14-17-25-10-11-26-17)19(22)16-8-5-9-20-18(16)27-12-13-28(23,24)15-6-3-2-4-7-15/h2-11,17H,12-14H2,1H3
InChIKeyCOPBKCQDKJUGOV-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.56
Rot. Bonds8

About 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(1,3-dioxol-2-ylmethyl)-N-methylpyridine-3-carboxamide

2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(1,3-dioxol-2-ylmethyl)-N-methylpyridine-3-carboxamide (PubChem CID 141230978) has the molecular formula C19H20N2O5S2 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(1,3-dioxol-2-ylmethyl)-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(1,3-dioxol-2-ylmethyl)-N-methylpyridine-3-carboxamide
PubChem CID141230978
Molecular FormulaC19H20N2O5S2
Molecular Weight420.51 g/mol
Exact Mass420.08
IUPAC Name2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(1,3-dioxol-2-ylmethyl)-N-methylpyridine-3-carboxamide
SMILESCN(CC1OC=CO1)C(=O)c1cccnc1SCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20N2O5S2/c1-21(14-17-25-10-11-26-17)19(22)16-8-5-9-20-18(16)27-12-13-28(23,24)15-6-3-2-4-7-15/h2-11,17H,12-14H2,1H3
InChIKeyCOPBKCQDKJUGOV-UHFFFAOYSA-N
XLogP2.56
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide
CID 25221972
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 68729638
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(cyclohexylmethyl)pyridine-3-carboxamide
CID 25221518
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[2-(4-bromophenyl)ethyl]pyridine-3-carboxamide
CID 91053881
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]pyridine-3-carboxamide
CID 25220963
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[(1R)-1-cyclohexylethyl]pyridine-3-carboxamide
CID 25221746
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-3-carboxamide
CID 25222082
2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 68728428
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[1-(3,4-dimethylphenyl)ethyl]pyridine-3-carboxamide
CID 25221747
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 25222085
N-(3,3-dimethylbutyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carboxamide
CID 68729049
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2-methylsulfanylpyridine-3-carboxamide
CID 90635835

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(1,3-dioxol-2-ylmethyl)-N-methylpyridine-3-carboxamide?
The IUPAC name of 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(1,3-dioxol-2-ylmethyl)-N-methylpyridine-3-carboxamide (CID 141230978) is 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(1,3-dioxol-2-ylmethyl)-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(1,3-dioxol-2-ylmethyl)-N-methylpyridine-3-carboxamide?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(1,3-dioxol-2-ylmethyl)-N-methylpyridine-3-carboxamide is CN(CC1OC=CO1)C(=O)c1cccnc1SCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(1,3-dioxol-2-ylmethyl)-N-methylpyridine-3-carboxamide?
The InChIKey is COPBKCQDKJUGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S2/c1-21(14-17-25-10-11-26-17)19(22)16-8-5-9-20-18(16)27-12-13-28(23,24)15-6-3-2-4-7-15/h2-11,17H,12-14H2,1H3.
What are the key properties of 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(1,3-dioxol-2-ylmethyl)-N-methylpyridine-3-carboxamide?
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(1,3-dioxol-2-ylmethyl)-N-methylpyridine-3-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(1,3-dioxol-2-ylmethyl)-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 141230978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).