4-(benzenesulfonyl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)butanamide

C22H22N2O5S2 — CID 25407015

IUPAC4-(benzenesulfonyl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)butanamide
SMILESC=CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C22H22N2O5S2/c1-2-10-24-17-14-18-19(29-12-11-28-18)15-20(17)30-22(24)23-21(25)9-6-13-31(26,27)16-7-4-3-5-8-16/h2-5,7-8,14-15H,1,6,9-13H2/b23-22-
InChIKeyCMYNGIWVGCUPLF-FCQUAONHSA-N
MW458.56 g/mol
LogP3.34
Rot. Bonds7

About 4-(benzenesulfonyl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)butanamide

4-(benzenesulfonyl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)butanamide (PubChem CID 25407015) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)butanamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)butanamide
PubChem CID25407015
Molecular FormulaC22H22N2O5S2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC Name4-(benzenesulfonyl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)butanamide
SMILESC=CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C22H22N2O5S2/c1-2-10-24-17-14-18-19(29-12-11-28-18)15-20(17)30-22(24)23-21(25)9-6-13-31(26,27)16-7-4-3-5-8-16/h2-5,7-8,14-15H,1,6,9-13H2/b23-22-
InChIKeyCMYNGIWVGCUPLF-FCQUAONHSA-N
XLogP3.34
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylphenyl)sulfonyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide
CID 41087309
4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087169
4-(4-methylphenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 40699842
4-(4-chlorophenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407737
2-benzylsulfonyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 42523785
2-naphthalen-2-yloxy-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide
CID 43943137
3-(benzenesulfonyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide
CID 41007457
3-propan-2-ylsulfonyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41148235
2-(3-methylphenoxy)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide
CID 43943140
2-cyclohexyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide
CID 43943121
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
CID 41087270
4-benzylsulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide
CID 42558277

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)butanamide?
The IUPAC name of 4-(benzenesulfonyl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)butanamide (CID 25407015) is 4-(benzenesulfonyl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)butanamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)butanamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)butanamide is C=CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cc3c(cc21)OCCO3.
What is the InChIKey of 4-(benzenesulfonyl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)butanamide?
The InChIKey is CMYNGIWVGCUPLF-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-2-10-24-17-14-18-19(29-12-11-28-18)15-20(17)30-22(24)23-21(25)9-6-13-31(26,27)16-7-4-3-5-8-16/h2-5,7-8,14-15H,1,6,9-13H2/b23-22-.
What are the key properties of 4-(benzenesulfonyl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)butanamide?
4-(benzenesulfonyl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)butanamide has a molecular weight of 458.56 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 25407015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).