4-[bis(2-methylpropyl)sulfamoyl]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide

C25H31N3O5S2 — CID 41235613

About 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide

4-[bis(2-methylpropyl)sulfamoyl]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (PubChem CID 41235613) has the molecular formula C25H31N3O5S2 and a molecular weight of 517.67 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
• PubChem CID: 41235613
• Molecular Formula: C25H31N3O5S2
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.17
• IUPAC Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
• SMILES: CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc4c(cc3n2C)OCCO4)cc1
• InChI: InChI=1S/C25H31N3O5S2/c1-16(2)14-28(15-17(3)4)35(30,31)19-8-6-18(7-9-19)24(29)26-25-27(5)20-12-21-22(13-23(20)34-25)33-11-10-32-21/h6-9,12-13,16-17H,10-11,14-15H2,1-5H3/b26-25-
• InChIKey: JNLOBNBKAZLAPJ-QPLCGJKRSA-N
• XLogP: 4.05
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (CID 41235613) is 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc4c(cc3n2C)OCCO4)cc1.

What is the InChIKey of 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?

The InChIKey is JNLOBNBKAZLAPJ-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H31N3O5S2/c1-16(2)14-28(15-17(3)4)35(30,31)19-8-6-18(7-9-19)24(29)26-25-27(5)20-12-21-22(13-23(20)34-25)33-11-10-32-21/h6-9,12-13,16-17H,10-11,14-15H2,1-5H3/b26-25-.

What are the key properties of 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?

4-[bis(2-methylpropyl)sulfamoyl]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide has a molecular weight of 517.67 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 41235613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).