4-(dibutylsulfamoyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide

C27H35N3O5S2 — CID 43979198

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

4-(dibutylsulfamoyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (PubChem CID 43979198) has the molecular formula C27H35N3O5S2 and a molecular weight of 545.73 g/mol. Its IUPAC name is 4-(dibutylsulfamoyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(dibutylsulfamoyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
• PubChem CID: 43979198
• Molecular Formula: C27H35N3O5S2
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.20
• IUPAC Name: 4-(dibutylsulfamoyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc4c(cc3n2CCC)OCCO4)cc1
• InChI: InChI=1S/C27H35N3O5S2/c1-4-7-14-29(15-8-5-2)37(32,33)21-11-9-20(10-12-21)26(31)28-27-30(13-6-3)22-18-23-24(19-25(22)36-27)35-17-16-34-23/h9-12,18-19H,4-8,13-17H2,1-3H3/b28-27-
• InChIKey: JGOOUGCEAUNBDC-DQSJHHFOSA-N
• XLogP: 5.22
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(dibutylsulfamoyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (CID 43979198) is 4-(dibutylsulfamoyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.

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

The canonical SMILES for 4-(dibutylsulfamoyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc4c(cc3n2CCC)OCCO4)cc1.

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

The InChIKey is JGOOUGCEAUNBDC-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H35N3O5S2/c1-4-7-14-29(15-8-5-2)37(32,33)21-11-9-20(10-12-21)26(31)28-27-30(13-6-3)22-18-23-24(19-25(22)36-27)35-17-16-34-23/h9-12,18-19H,4-8,13-17H2,1-3H3/b28-27-.

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

4-(dibutylsulfamoyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide has a molecular weight of 545.73 g/mol, XLogP of 5.22, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dibutylsulfamoyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43979198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).