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

C23H18ClN3O5S2 — CID 121043043

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

3-[(4-chlorophenyl)sulfonylamino]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (PubChem CID 121043043) has the molecular formula C23H18ClN3O5S2 and a molecular weight of 516.00 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonylamino]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)sulfonylamino]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
• PubChem CID: 121043043
• Molecular Formula: C23H18ClN3O5S2
• Molecular Weight: 516.00 g/mol
• Exact Mass: 515.04
• IUPAC Name: 3-[(4-chlorophenyl)sulfonylamino]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
• SMILES: Cn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C23H18ClN3O5S2/c1-27-18-12-19-20(32-10-9-31-19)13-21(18)33-23(27)25-22(28)14-3-2-4-16(11-14)26-34(29,30)17-7-5-15(24)6-8-17/h2-8,11-13,26H,9-10H2,1H3/b25-23-
• InChIKey: VJSVEJUKMWUFDU-BZZOAKBMSA-N
• XLogP: 4.21
• TPSA: 98.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.00
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(4-chlorophenyl)sulfonylamino]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (CID 121043043) is 3-[(4-chlorophenyl)sulfonylamino]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.

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

The canonical SMILES for 3-[(4-chlorophenyl)sulfonylamino]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is Cn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)sc2cc3c(cc21)OCCO3.

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

The InChIKey is VJSVEJUKMWUFDU-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H18ClN3O5S2/c1-27-18-12-19-20(32-10-9-31-19)13-21(18)33-23(27)25-22(28)14-3-2-4-16(11-14)26-34(29,30)17-7-5-15(24)6-8-17/h2-8,11-13,26H,9-10H2,1H3/b25-23-.

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

3-[(4-chlorophenyl)sulfonylamino]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide has a molecular weight of 516.00 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)sulfonylamino]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 121043043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).