N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide

C20H21N3O7S2 — CID 55368552

IUPACN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
SMILESCOc1ccc(S(=O)(=O)NCCC(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1OC
InChIInChI=1S/C20H21N3O7S2/c1-27-14-4-3-12(9-15(14)28-2)32(25,26)21-6-5-19(24)23-20-22-13-10-16-17(11-18(13)31-20)30-8-7-29-16/h3-4,9-11,21H,5-8H2,1-2H3,(H,22,23,24)
InChIKeyLKCOOYCWGSWCDY-UHFFFAOYSA-N
MW479.54 g/mol
LogP2.39
Rot. Bonds8

About N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide (PubChem CID 55368552) has the molecular formula C20H21N3O7S2 and a molecular weight of 479.54 g/mol. Its IUPAC name is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
PubChem CID55368552
Molecular FormulaC20H21N3O7S2
Molecular Weight479.54 g/mol
Exact Mass479.08
IUPAC NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
SMILESCOc1ccc(S(=O)(=O)NCCC(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1OC
InChIInChI=1S/C20H21N3O7S2/c1-27-14-4-3-12(9-15(14)28-2)32(25,26)21-6-5-19(24)23-20-22-13-10-16-17(11-18(13)31-20)30-8-7-29-16/h3-4,9-11,21H,5-8H2,1-2H3,(H,22,23,24)
InChIKeyLKCOOYCWGSWCDY-UHFFFAOYSA-N
XLogP2.39
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-(benzenesulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)butanamide
CID 18585764
3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)propanamide
CID 55363538
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
CID 42146077
N-[3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-oxopropyl]-3-methylbenzamide
CID 17483763
3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 34304049
2-(4-bromophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide
CID 42146333
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(2,4-dimethylphenyl)acetamide
CID 7597039
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 24599264
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]propanamide
CID 46254045
2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]propanoylamino]acetic acid
CID 119171293
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 55386561
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41274562

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide?
The IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide (CID 55368552) is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide?
The canonical SMILES for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide is COc1ccc(S(=O)(=O)NCCC(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1OC.
What is the InChIKey of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide?
The InChIKey is LKCOOYCWGSWCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7S2/c1-27-14-4-3-12(9-15(14)28-2)32(25,26)21-6-5-19(24)23-20-22-13-10-16-17(11-18(13)31-20)30-8-7-29-16/h3-4,9-11,21H,5-8H2,1-2H3,(H,22,23,24).
What are the key properties of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide?
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide has a molecular weight of 479.54 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 55368552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).