3-[(6-sulfamoyl-2,4-dihydro-1,3-benzothiazin-3-yl)methyl]-2,4-dihydro-1,3-benzothiazine-6-sulfonamide;dihydrochloride

C17H22Cl2N4O4S4 — CID 23457277

IUPAC3-[(6-sulfamoyl-2,4-dihydro-1,3-benzothiazin-3-yl)methyl]-2,4-dihydro-1,3-benzothiazine-6-sulfonamide;dihydrochloride
SMILESCl.Cl.NS(=O)(=O)c1ccc2c(c1)CN(CN1CSc3ccc(S(N)(=O)=O)cc3C1)CS2
InChIInChI=1S/C17H20N4O4S4.2ClH/c18-28(22,23)14-1-3-16-12(5-14)7-20(10-26-16)9-21-8-13-6-15(29(19,24)25)2-4-17(13)27-11-21;;/h1-6H,7-11H2,(H2,18,22,23)(H2,19,24,25);2*1H
InChIKeyUJSCYFGDOBRBQU-UHFFFAOYSA-N
MW545.56 g/mol
LogP2.21
Rot. Bonds4

About 3-[(6-sulfamoyl-2,4-dihydro-1,3-benzothiazin-3-yl)methyl]-2,4-dihydro-1,3-benzothiazine-6-sulfonamide;dihydrochloride

3-[(6-sulfamoyl-2,4-dihydro-1,3-benzothiazin-3-yl)methyl]-2,4-dihydro-1,3-benzothiazine-6-sulfonamide;dihydrochloride (PubChem CID 23457277) has the molecular formula C17H22Cl2N4O4S4 and a molecular weight of 545.56 g/mol. Its IUPAC name is 3-[(6-sulfamoyl-2,4-dihydro-1,3-benzothiazin-3-yl)methyl]-2,4-dihydro-1,3-benzothiazine-6-sulfonamide;dihydrochloride.

Molecular Properties

Compound Name3-[(6-sulfamoyl-2,4-dihydro-1,3-benzothiazin-3-yl)methyl]-2,4-dihydro-1,3-benzothiazine-6-sulfonamide;dihydrochloride
PubChem CID23457277
Molecular FormulaC17H22Cl2N4O4S4
Molecular Weight545.56 g/mol
Exact Mass543.99
IUPAC Name3-[(6-sulfamoyl-2,4-dihydro-1,3-benzothiazin-3-yl)methyl]-2,4-dihydro-1,3-benzothiazine-6-sulfonamide;dihydrochloride
SMILESCl.Cl.NS(=O)(=O)c1ccc2c(c1)CN(CN1CSc3ccc(S(N)(=O)=O)cc3C1)CS2
InChIInChI=1S/C17H20N4O4S4.2ClH/c18-28(22,23)14-1-3-16-12(5-14)7-20(10-26-16)9-21-8-13-6-15(29(19,24)25)2-4-17(13)27-11-21;;/h1-6H,7-11H2,(H2,18,22,23)(H2,19,24,25);2*1H
InChIKeyUJSCYFGDOBRBQU-UHFFFAOYSA-N
XLogP2.21
TPSA126.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-sulfamoyl-2,4-dihydro-1,3-benzothiazin-3-yl)methyl]-2,4-dihydro-1,3-benzothiazine-6-sulfonamide;dihydrochloride?
The IUPAC name of 3-[(6-sulfamoyl-2,4-dihydro-1,3-benzothiazin-3-yl)methyl]-2,4-dihydro-1,3-benzothiazine-6-sulfonamide;dihydrochloride (CID 23457277) is 3-[(6-sulfamoyl-2,4-dihydro-1,3-benzothiazin-3-yl)methyl]-2,4-dihydro-1,3-benzothiazine-6-sulfonamide;dihydrochloride.
What is the SMILES notation for 3-[(6-sulfamoyl-2,4-dihydro-1,3-benzothiazin-3-yl)methyl]-2,4-dihydro-1,3-benzothiazine-6-sulfonamide;dihydrochloride?
The canonical SMILES for 3-[(6-sulfamoyl-2,4-dihydro-1,3-benzothiazin-3-yl)methyl]-2,4-dihydro-1,3-benzothiazine-6-sulfonamide;dihydrochloride is Cl.Cl.NS(=O)(=O)c1ccc2c(c1)CN(CN1CSc3ccc(S(N)(=O)=O)cc3C1)CS2.
What is the InChIKey of 3-[(6-sulfamoyl-2,4-dihydro-1,3-benzothiazin-3-yl)methyl]-2,4-dihydro-1,3-benzothiazine-6-sulfonamide;dihydrochloride?
The InChIKey is UJSCYFGDOBRBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S4.2ClH/c18-28(22,23)14-1-3-16-12(5-14)7-20(10-26-16)9-21-8-13-6-15(29(19,24)25)2-4-17(13)27-11-21;;/h1-6H,7-11H2,(H2,18,22,23)(H2,19,24,25);2*1H.
What are the key properties of 3-[(6-sulfamoyl-2,4-dihydro-1,3-benzothiazin-3-yl)methyl]-2,4-dihydro-1,3-benzothiazine-6-sulfonamide;dihydrochloride?
3-[(6-sulfamoyl-2,4-dihydro-1,3-benzothiazin-3-yl)methyl]-2,4-dihydro-1,3-benzothiazine-6-sulfonamide;dihydrochloride has a molecular weight of 545.56 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-sulfamoyl-2,4-dihydro-1,3-benzothiazin-3-yl)methyl]-2,4-dihydro-1,3-benzothiazine-6-sulfonamide;dihydrochloride is sourced from PubChem (CID 23457277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).