2-(1,3-benzodioxol-5-ylmethylsulfinyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide

C16H13ClN2O6S3 — CID 23445422

IUPAC2-(1,3-benzodioxol-5-ylmethylsulfinyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccsc2S(=O)Cc2ccc3c(c2)OCO3)c1Cl
InChIInChI=1S/C16H13ClN2O6S3/c1-9-14(17)15(25-18-9)19-28(21,22)13-4-5-26-16(13)27(20)7-10-2-3-11-12(6-10)24-8-23-11/h2-6,19H,7-8H2,1H3
InChIKeyHMSQEAOGZUXBNO-UHFFFAOYSA-N
MW460.94 g/mol
LogP3.54
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethylsulfinyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide

2-(1,3-benzodioxol-5-ylmethylsulfinyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide (PubChem CID 23445422) has the molecular formula C16H13ClN2O6S3 and a molecular weight of 460.94 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylsulfinyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylsulfinyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
PubChem CID23445422
Molecular FormulaC16H13ClN2O6S3
Molecular Weight460.94 g/mol
Exact Mass459.96
IUPAC Name2-(1,3-benzodioxol-5-ylmethylsulfinyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccsc2S(=O)Cc2ccc3c(c2)OCO3)c1Cl
InChIInChI=1S/C16H13ClN2O6S3/c1-9-14(17)15(25-18-9)19-28(21,22)13-4-5-26-16(13)27(20)7-10-2-3-11-12(6-10)24-8-23-11/h2-6,19H,7-8H2,1H3
InChIKeyHMSQEAOGZUXBNO-UHFFFAOYSA-N
XLogP3.54
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
CID 10502226
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(6-methyl-1,3-benzodioxol-5-yl)thiophene-2-carboxamide
CID 10226215
N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide;phosphoric acid
CID 146158089
methyl 6-[2-[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophen-2-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxylate
CID 141224699
2-(1,3-benzodioxol-5-ylmethyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-5-(dimethylamino)-1-benzothiophene-3-sulfonamide
CID 23445484
N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-formylthiophene-3-sulfonamide
CID 86691256
N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4,5-dihydroxy-2-methylphenyl)acetyl]thiophene-3-sulfonamide
CID 71055563
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[6-(cyanomethyl)-4-methyl-1,3-benzodioxol-5-yl]thiophene-2-carboxamide
CID 23445337
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(7-cyano-6-methyl-1,3-benzodioxol-5-yl)thiophene-2-carboxamide
CID 174373360
2-(1,3-benzodioxol-5-yloxy)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide
CID 23445521
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide
CID 10274552
N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-[3-(hydroxymethyl)-2,4,6-trimethylphenyl]acetyl]thiophene-3-sulfonamide
CID 23445289

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfinyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfinyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide (CID 23445422) is 2-(1,3-benzodioxol-5-ylmethylsulfinyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylsulfinyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylsulfinyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide is Cc1noc(NS(=O)(=O)c2ccsc2S(=O)Cc2ccc3c(c2)OCO3)c1Cl.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylsulfinyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide?
The InChIKey is HMSQEAOGZUXBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O6S3/c1-9-14(17)15(25-18-9)19-28(21,22)13-4-5-26-16(13)27(20)7-10-2-3-11-12(6-10)24-8-23-11/h2-6,19H,7-8H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylsulfinyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide?
2-(1,3-benzodioxol-5-ylmethylsulfinyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide has a molecular weight of 460.94 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylsulfinyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide is sourced from PubChem (CID 23445422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).