2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyridine-3-carboxamide

C19H17N3O5S3 — CID 24658151

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyridine-3-carboxamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)c2cccnc2Sc2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C19H17N3O5S3/c20-30(24,25)17-6-4-13(28-17)11-22-18(23)14-2-1-7-21-19(14)29-12-3-5-15-16(10-12)27-9-8-26-15/h1-7,10H,8-9,11H2,(H,22,23)(H2,20,24,25)
InChIKeyMCMYFBFQLXITSL-UHFFFAOYSA-N
MW463.56 g/mol
LogP2.64
Rot. Bonds6

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyridine-3-carboxamide

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyridine-3-carboxamide (PubChem CID 24658151) has the molecular formula C19H17N3O5S3 and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyridine-3-carboxamide
PubChem CID24658151
Molecular FormulaC19H17N3O5S3
Molecular Weight463.56 g/mol
Exact Mass463.03
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyridine-3-carboxamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)c2cccnc2Sc2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C19H17N3O5S3/c20-30(24,25)17-6-4-13(28-17)11-22-18(23)14-2-1-7-21-19(14)29-12-3-5-15-16(10-12)27-9-8-26-15/h1-7,10H,8-9,11H2,(H,22,23)(H2,20,24,25)
InChIKeyMCMYFBFQLXITSL-UHFFFAOYSA-N
XLogP2.64
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-3-carboxamide
CID 39467392
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 24512592
3-bromo-N-[(5-sulfamoylthiophen-2-yl)methyl]pyridine-2-carboxamide
CID 107519560
3-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]pyridine-2-carboxamide
CID 62339651
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 24658003
3-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine
CID 113318405
2,3-difluoro-N-[(5-sulfamoylthiophen-2-yl)methyl]benzamide
CID 62662253
N-[(5-sulfamoylthiophen-2-yl)methyl]pyrazine-2-carboxamide
CID 47099016
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carbonyl]-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
CID 24514109
4-bromo-2-fluoro-N-[(5-sulfamoylthiophen-2-yl)methyl]benzamide
CID 43242545
2-(phenoxymethyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]benzamide
CID 24645763
2-hydroxy-5-iodo-N-[(5-sulfamoylthiophen-2-yl)methyl]benzamide
CID 103600269

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyridine-3-carboxamide (CID 24658151) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyridine-3-carboxamide is NS(=O)(=O)c1ccc(CNC(=O)c2cccnc2Sc2ccc3c(c2)OCCO3)s1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyridine-3-carboxamide?
The InChIKey is MCMYFBFQLXITSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S3/c20-30(24,25)17-6-4-13(28-17)11-22-18(23)14-2-1-7-21-19(14)29-12-3-5-15-16(10-12)27-9-8-26-15/h1-7,10H,8-9,11H2,(H,22,23)(H2,20,24,25).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyridine-3-carboxamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyridine-3-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 24658151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).