methyl 2-[2-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

C26H29N3O7S2 — CID 43979085

About methyl 2-[2-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

methyl 2-[2-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 43979085) has the molecular formula C26H29N3O7S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is methyl 2-[2-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 43979085
• Molecular Formula: C26H29N3O7S2
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.14
• IUPAC Name: methyl 2-[2-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C26H29N3O7S2/c1-28(18-6-4-3-5-7-18)38(32,33)19-10-8-17(9-11-19)25(31)27-26-29(16-24(30)34-2)20-14-21-22(15-23(20)37-26)36-13-12-35-21/h8-11,14-15,18H,3-7,12-13,16H2,1-2H3/b27-26-
• InChIKey: KDIOHDAQUYCCSQ-RQZHXJHFSA-N
• XLogP: 3.34
• TPSA: 116.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 43979085) is methyl 2-[2-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)sc2cc3c(cc21)OCCO3.

What is the InChIKey of methyl 2-[2-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The InChIKey is KDIOHDAQUYCCSQ-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H29N3O7S2/c1-28(18-6-4-3-5-7-18)38(32,33)19-10-8-17(9-11-19)25(31)27-26-29(16-24(30)34-2)20-14-21-22(15-23(20)37-26)36-13-12-35-21/h8-11,14-15,18H,3-7,12-13,16H2,1-2H3/b27-26-.

What are the key properties of methyl 2-[2-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

methyl 2-[2-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 559.67 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 43979085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).