2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-methylbutanamide

C21H28N4O5S — CID 42960800

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1cccnc1N(C)C
InChIInChI=1S/C21H28N4O5S/c1-14(2)19(21(26)23-13-15-6-5-9-22-20(15)25(3)4)24-31(27,28)16-7-8-17-18(12-16)30-11-10-29-17/h5-9,12,14,19,24H,10-11,13H2,1-4H3,(H,23,26)
InChIKeyILVOBXYMBHGUHH-UHFFFAOYSA-N
MW448.55 g/mol
LogP1.54
Rot. Bonds8

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-methylbutanamide

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-methylbutanamide (PubChem CID 42960800) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-methylbutanamide
PubChem CID42960800
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1cccnc1N(C)C
InChIInChI=1S/C21H28N4O5S/c1-14(2)19(21(26)23-13-15-6-5-9-22-20(15)25(3)4)24-31(27,28)16-7-8-17-18(12-16)30-11-10-29-17/h5-9,12,14,19,24H,10-11,13H2,1-4H3,(H,23,26)
InChIKeyILVOBXYMBHGUHH-UHFFFAOYSA-N
XLogP1.54
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-methylbutanamide with MolForge

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Related Compounds

(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 41295496
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylbutanamide
CID 27760935
(2R)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2101289
(2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2101288
(2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2462966
(2S)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2462964
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 30478931
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-fluoro-3-methylphenyl)methyl]-3-methylbutanamide
CID 42928569
(2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide
CID 25488693
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutanamide
CID 55677687
(2S)-N-[4-(diethylamino)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 25393006

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-methylbutanamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-methylbutanamide (CID 42960800) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-methylbutanamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-methylbutanamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-methylbutanamide is CC(C)C(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1cccnc1N(C)C.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-methylbutanamide?
The InChIKey is ILVOBXYMBHGUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-14(2)19(21(26)23-13-15-6-5-9-22-20(15)25(3)4)24-31(27,28)16-7-8-17-18(12-16)30-11-10-29-17/h5-9,12,14,19,24H,10-11,13H2,1-4H3,(H,23,26).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-methylbutanamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-methylbutanamide has a molecular weight of 448.55 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 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-ylsulfonylamino)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-methylbutanamide is sourced from PubChem (CID 42960800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).