(2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-hydroxy-3-methylpentanamide

C14H20N2O6S — CID 122178463

IUPAC(2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-hydroxy-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NO
InChIInChI=1S/C14H20N2O6S/c1-3-9(2)13(14(17)15-18)16-23(19,20)10-4-5-11-12(8-10)22-7-6-21-11/h4-5,8-9,13,16,18H,3,6-7H2,1-2H3,(H,15,17)/t9-,13-/m0/s1
InChIKeyFRXJTOPTICISCT-ZANVPECISA-N
MW344.39 g/mol
LogP0.66
Rot. Bonds6

About (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-hydroxy-3-methylpentanamide

(2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-hydroxy-3-methylpentanamide (PubChem CID 122178463) has the molecular formula C14H20N2O6S and a molecular weight of 344.39 g/mol. Its IUPAC name is (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-hydroxy-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-hydroxy-3-methylpentanamide
PubChem CID122178463
Molecular FormulaC14H20N2O6S
Molecular Weight344.39 g/mol
Exact Mass344.10
IUPAC Name(2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-hydroxy-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NO
InChIInChI=1S/C14H20N2O6S/c1-3-9(2)13(14(17)15-18)16-23(19,20)10-4-5-11-12(8-10)22-7-6-21-11/h4-5,8-9,13,16,18H,3,6-7H2,1-2H3,(H,15,17)/t9-,13-/m0/s1
InChIKeyFRXJTOPTICISCT-ZANVPECISA-N
XLogP0.66
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-propylpropanamide
CID 8800783
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 41082773
(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
N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43001317
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
N-(4-hydroxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 115477966
(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
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 5042428
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 3890124
(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 (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-hydroxy-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-hydroxy-3-methylpentanamide (CID 122178463) is (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-hydroxy-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-hydroxy-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-hydroxy-3-methylpentanamide is CC[C@H](C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NO.
What is the InChIKey of (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-hydroxy-3-methylpentanamide?
The InChIKey is FRXJTOPTICISCT-ZANVPECISA-N. The full InChI is InChI=1S/C14H20N2O6S/c1-3-9(2)13(14(17)15-18)16-23(19,20)10-4-5-11-12(8-10)22-7-6-21-11/h4-5,8-9,13,16,18H,3,6-7H2,1-2H3,(H,15,17)/t9-,13-/m0/s1.
What are the key properties of (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-hydroxy-3-methylpentanamide?
(2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-hydroxy-3-methylpentanamide has a molecular weight of 344.39 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-hydroxy-3-methylpentanamide is sourced from PubChem (CID 122178463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).