4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide

About 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide

4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (PubChem CID 43979116) has the molecular formula C25H25N3O6S2 and a molecular weight of 527.62 g/mol. Its IUPAC name is 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name	4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
PubChem CID	43979116
Molecular Formula	C25H25N3O6S2
Molecular Weight	527.62 g/mol
Exact Mass	527.12
IUPAC Name	4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
SMILES	C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)sc2cc3c(cc21)OCCO3
InChI	InChI=1S/C25H25N3O6S2/c1-3-10-28-20-14-21-22(34-13-12-33-21)15-23(20)35-25(28)26-24(29)17-6-8-19(9-7-17)36(30,31)27(2)16-18-5-4-11-32-18/h1,6-9,14-15,18H,4-5,10-13,16H2,2H3/b26-25-
InChIKey	IXWHLDXRIQONPY-QPLCGJKRSA-N
XLogP	2.65
TPSA	99.43 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (CID 43979116) is 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.

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

The canonical SMILES for 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)sc2cc3c(cc21)OCCO3.

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

The InChIKey is IXWHLDXRIQONPY-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H25N3O6S2/c1-3-10-28-20-14-21-22(34-13-12-33-21)15-23(20)35-25(28)26-24(29)17-6-8-19(9-7-17)36(30,31)27(2)16-18-5-4-11-32-18/h1,6-9,14-15,18H,4-5,10-13,16H2,2H3/b26-25-.

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

4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide has a molecular weight of 527.62 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43979116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).