2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-[(7R)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]acetamide

C24H25N3O5S2 — CID 52908647

IUPAC2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-[(7R)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]acetamide
SMILESCN(CC(=O)N[C@@H]1CCCc2nc(-c3ccccc3)sc21)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H25N3O5S2/c1-27(34(29,30)17-10-11-20-21(14-17)32-13-12-31-20)15-22(28)25-18-8-5-9-19-23(18)33-24(26-19)16-6-3-2-4-7-16/h2-4,6-7,10-11,14,18H,5,8-9,12-13,15H2,1H3,(H,25,28)/t18-/m1/s1
InChIKeyOCUOKRXGEMPAJW-GOSISDBHSA-N
MW499.61 g/mol
LogP3.40
Rot. Bonds6

About 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-[(7R)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]acetamide

2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-[(7R)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]acetamide (PubChem CID 52908647) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-[(7R)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]acetamide.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-[(7R)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]acetamide
PubChem CID52908647
Molecular FormulaC24H25N3O5S2
Molecular Weight499.61 g/mol
Exact Mass499.12
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-[(7R)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]acetamide
SMILESCN(CC(=O)N[C@@H]1CCCc2nc(-c3ccccc3)sc21)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H25N3O5S2/c1-27(34(29,30)17-10-11-20-21(14-17)32-13-12-31-20)15-22(28)25-18-8-5-9-19-23(18)33-24(26-19)16-6-3-2-4-7-16/h2-4,6-7,10-11,14,18H,5,8-9,12-13,15H2,1H3,(H,25,28)/t18-/m1/s1
InChIKeyOCUOKRXGEMPAJW-GOSISDBHSA-N
XLogP3.40
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-[(7R)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]acetamide with MolForge

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetic acid
CID 2893755
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 46650574
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(2-methylphenyl)acetamide
CID 24650475
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-(1,3-thiazol-2-yl)acetamide
CID 46651069
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-propan-2-ylacetamide
CID 8815778
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 24683564
2-[benzenesulfonyl(methyl)amino]-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide
CID 71942327
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-methoxyacetamide
CID 30797016
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846883
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-(4-ethylphenyl)acetamide
CID 27711716
N-(1-adamantyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
CID 24650458
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(4-propan-2-yl-1,3-thiazol-2-yl)acetamide
CID 24651476

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-[(7R)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]acetamide?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-[(7R)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]acetamide (CID 52908647) is 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-[(7R)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]acetamide.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-[(7R)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]acetamide?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-[(7R)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]acetamide is CN(CC(=O)N[C@@H]1CCCc2nc(-c3ccccc3)sc21)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-[(7R)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]acetamide?
The InChIKey is OCUOKRXGEMPAJW-GOSISDBHSA-N. The full InChI is InChI=1S/C24H25N3O5S2/c1-27(34(29,30)17-10-11-20-21(14-17)32-13-12-31-20)15-22(28)25-18-8-5-9-19-23(18)33-24(26-19)16-6-3-2-4-7-16/h2-4,6-7,10-11,14,18H,5,8-9,12-13,15H2,1H3,(H,25,28)/t18-/m1/s1.
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-[(7R)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]acetamide?
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-[(7R)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]acetamide has a molecular weight of 499.61 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-[(7R)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]acetamide is sourced from PubChem (CID 52908647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).