1-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylsulfanyl)-N-(4-hydroperoxyphenyl)methanesulfonamide

C15H12N2O6S3 — CID 170858840

IUPAC1-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylsulfanyl)-N-(4-hydroperoxyphenyl)methanesulfonamide
SMILESO=S(=O)(CSc1nc2cc3c(cc2s1)OCO3)Nc1ccc(OO)cc1
InChIInChI=1S/C15H12N2O6S3/c18-23-10-3-1-9(2-4-10)17-26(19,20)8-24-15-16-11-5-12-13(22-7-21-12)6-14(11)25-15/h1-6,17-18H,7-8H2
InChIKeyCTPIXGHBBQBBIH-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.37
Rot. Bonds6

About 1-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylsulfanyl)-N-(4-hydroperoxyphenyl)methanesulfonamide

1-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylsulfanyl)-N-(4-hydroperoxyphenyl)methanesulfonamide (PubChem CID 170858840) has the molecular formula C15H12N2O6S3 and a molecular weight of 412.47 g/mol. Its IUPAC name is 1-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylsulfanyl)-N-(4-hydroperoxyphenyl)methanesulfonamide.

Molecular Properties

Compound Name1-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylsulfanyl)-N-(4-hydroperoxyphenyl)methanesulfonamide
PubChem CID170858840
Molecular FormulaC15H12N2O6S3
Molecular Weight412.47 g/mol
Exact Mass411.99
IUPAC Name1-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylsulfanyl)-N-(4-hydroperoxyphenyl)methanesulfonamide
SMILESO=S(=O)(CSc1nc2cc3c(cc2s1)OCO3)Nc1ccc(OO)cc1
InChIInChI=1S/C15H12N2O6S3/c18-23-10-3-1-9(2-4-10)17-26(19,20)8-24-15-16-11-5-12-13(22-7-21-12)6-14(11)25-15/h1-6,17-18H,7-8H2
InChIKeyCTPIXGHBBQBBIH-UHFFFAOYSA-N
XLogP3.37
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonamide
CID 3760343
N-(4-methoxyphenyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine
CID 43968835
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methylbenzenesulfonamide
CID 16934012
N'-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methoxybenzohydrazide
CID 43953308
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide
CID 5310257
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-yl]urea
CID 46268769
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(4-methylphenoxy)propanamide
CID 167825990
N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide
CID 46263994
4-(diethylsulfamoyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
CID 22581313
3-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(difluoromethoxy)phenyl]propane-1-sulfonamide
CID 3869165
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenylsulfanylpropanamide
CID 7203054
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41274562

Frequently Asked Questions

What is the IUPAC name of 1-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylsulfanyl)-N-(4-hydroperoxyphenyl)methanesulfonamide?
The IUPAC name of 1-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylsulfanyl)-N-(4-hydroperoxyphenyl)methanesulfonamide (CID 170858840) is 1-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylsulfanyl)-N-(4-hydroperoxyphenyl)methanesulfonamide.
What is the SMILES notation for 1-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylsulfanyl)-N-(4-hydroperoxyphenyl)methanesulfonamide?
The canonical SMILES for 1-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylsulfanyl)-N-(4-hydroperoxyphenyl)methanesulfonamide is O=S(=O)(CSc1nc2cc3c(cc2s1)OCO3)Nc1ccc(OO)cc1.
What is the InChIKey of 1-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylsulfanyl)-N-(4-hydroperoxyphenyl)methanesulfonamide?
The InChIKey is CTPIXGHBBQBBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O6S3/c18-23-10-3-1-9(2-4-10)17-26(19,20)8-24-15-16-11-5-12-13(22-7-21-12)6-14(11)25-15/h1-6,17-18H,7-8H2.
What are the key properties of 1-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylsulfanyl)-N-(4-hydroperoxyphenyl)methanesulfonamide?
1-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylsulfanyl)-N-(4-hydroperoxyphenyl)methanesulfonamide has a molecular weight of 412.47 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylsulfanyl)-N-(4-hydroperoxyphenyl)methanesulfonamide is sourced from PubChem (CID 170858840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).