2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide

C21H27N3O5S3 — CID 42928602

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
SMILESCSCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1nc2c(s1)CC(C)CC2
InChIInChI=1S/C21H27N3O5S3/c1-13-3-5-15-19(11-13)31-21(22-15)23-20(25)16(7-10-30-2)24-32(26,27)14-4-6-17-18(12-14)29-9-8-28-17/h4,6,12-13,16,24H,3,5,7-11H2,1-2H3,(H,22,23,25)
InChIKeyKQURYGFMNFOJBP-UHFFFAOYSA-N
MW497.66 g/mol
LogP3.08
Rot. Bonds8

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide (PubChem CID 42928602) has the molecular formula C21H27N3O5S3 and a molecular weight of 497.66 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
PubChem CID42928602
Molecular FormulaC21H27N3O5S3
Molecular Weight497.66 g/mol
Exact Mass497.11
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
SMILESCSCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1nc2c(s1)CC(C)CC2
InChIInChI=1S/C21H27N3O5S3/c1-13-3-5-15-19(11-13)31-21(22-15)23-20(25)16(7-10-30-2)24-32(26,27)14-4-6-17-18(12-14)29-9-8-28-17/h4,6,12-13,16,24H,3,5,7-11H2,1-2H3,(H,22,23,25)
InChIKeyKQURYGFMNFOJBP-UHFFFAOYSA-N
XLogP3.08
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 3153126
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide
CID 16622109
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methoxyphenyl)-4-methylsulfanylbutanamide
CID 24535948
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 43027615
N-[3-(2-amino-2-oxoethoxy)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide
CID 42939232
N-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4806782
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide
CID 41093609
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[2-(4-fluorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 4811481
N-[4-methylsulfanyl-1-oxo-1-[2-(pyrazine-2-carbonyl)hydrazinyl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 22109191
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 24681326
N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 55455213
4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 18560843

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide (CID 42928602) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide is CSCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1nc2c(s1)CC(C)CC2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is KQURYGFMNFOJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S3/c1-13-3-5-15-19(11-13)31-21(22-15)23-20(25)16(7-10-30-2)24-32(26,27)14-4-6-17-18(12-14)29-9-8-28-17/h4,6,12-13,16,24H,3,5,7-11H2,1-2H3,(H,22,23,25).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 497.66 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 42928602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).