(2R)-2-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-methylbutanamide

C21H25N3O6S — CID 40954178

IUPAC(2R)-2-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-methylbutanamide
SMILESCC(=O)N[C@@H](C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(C)C
InChIInChI=1S/C21H25N3O6S/c1-13(2)20(22-14(3)25)21(26)23-15-4-6-16(7-5-15)24-31(27,28)17-8-9-18-19(12-17)30-11-10-29-18/h4-9,12-13,20,24H,10-11H2,1-3H3,(H,22,25)(H,23,26)/t20-/m1/s1
InChIKeyFGXBHZKWYOFNIE-HXUWFJFHSA-N
MW447.51 g/mol
LogP2.36
Rot. Bonds7

About (2R)-2-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-methylbutanamide

(2R)-2-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-methylbutanamide (PubChem CID 40954178) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is (2R)-2-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-methylbutanamide
PubChem CID40954178
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name(2R)-2-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-methylbutanamide
SMILESCC(=O)N[C@@H](C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(C)C
InChIInChI=1S/C21H25N3O6S/c1-13(2)20(22-14(3)25)21(26)23-15-4-6-16(7-5-15)24-31(27,28)17-8-9-18-19(12-17)30-11-10-29-18/h4-9,12-13,20,24H,10-11H2,1-3H3,(H,22,25)(H,23,26)/t20-/m1/s1
InChIKeyFGXBHZKWYOFNIE-HXUWFJFHSA-N
XLogP2.36
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-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)-N-[4-(diethylamino)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 25393006
(2R)-2-acetamido-3-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]butanamide
CID 9219372
N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2273106
(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
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-ethylthiourea
CID 8603787
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
CID 25481403
N-[4-[(2S)-butan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7940763
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1102354

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-methylbutanamide?
The IUPAC name of (2R)-2-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-methylbutanamide (CID 40954178) is (2R)-2-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-methylbutanamide.
What is the SMILES notation for (2R)-2-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-methylbutanamide?
The canonical SMILES for (2R)-2-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-methylbutanamide is CC(=O)N[C@@H](C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(C)C.
What is the InChIKey of (2R)-2-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-methylbutanamide?
The InChIKey is FGXBHZKWYOFNIE-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-13(2)20(22-14(3)25)21(26)23-15-4-6-16(7-5-15)24-31(27,28)17-8-9-18-19(12-17)30-11-10-29-18/h4-9,12-13,20,24H,10-11H2,1-3H3,(H,22,25)(H,23,26)/t20-/m1/s1.
What are the key properties of (2R)-2-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-methylbutanamide?
(2R)-2-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-methylbutanamide has a molecular weight of 447.51 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-methylbutanamide is sourced from PubChem (CID 40954178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).