N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide

C21H21N3O6S2 — CID 5310556

IUPACN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
SMILESCN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1
InChIInChI=1S/C21H21N3O6S2/c1-24(11-14-3-2-8-28-14)32(26,27)15-6-4-13(5-7-15)20(25)23-21-22-16-9-17-18(30-12-29-17)10-19(16)31-21/h4-7,9-10,14H,2-3,8,11-12H2,1H3,(H,22,23,25)
InChIKeyJICAPKLAVDAQFT-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.08
Rot. Bonds6

About N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide

N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide (PubChem CID 5310556) has the molecular formula C21H21N3O6S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
PubChem CID5310556
Molecular FormulaC21H21N3O6S2
Molecular Weight475.55 g/mol
Exact Mass475.09
IUPAC NameN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
SMILESCN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1
InChIInChI=1S/C21H21N3O6S2/c1-24(11-14-3-2-8-28-14)32(26,27)15-6-4-13(5-7-15)20(25)23-21-22-16-9-17-18(30-12-29-17)10-19(16)31-21/h4-7,9-10,14H,2-3,8,11-12H2,1H3,(H,22,23,25)
InChIKeyJICAPKLAVDAQFT-UHFFFAOYSA-N
XLogP3.08
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide?
The IUPAC name of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide (CID 5310556) is N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide.
What is the SMILES notation for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide?
The canonical SMILES for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide is CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1.
What is the InChIKey of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide?
The InChIKey is JICAPKLAVDAQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S2/c1-24(11-14-3-2-8-28-14)32(26,27)15-6-4-13(5-7-15)20(25)23-21-22-16-9-17-18(30-12-29-17)10-19(16)31-21/h4-7,9-10,14H,2-3,8,11-12H2,1H3,(H,22,23,25).
What are the key properties of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide?
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide has a molecular weight of 475.55 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide is sourced from PubChem (CID 5310556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).