(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-hydroxy-3-methylbutanamide

C18H28N2O6S — CID 57401604

IUPAC(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-hydroxy-3-methylbutanamide
SMILESCC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H28N2O6S/c1-12(2)7-8-20(17(13(3)4)18(21)19-22)27(23,24)14-5-6-15-16(11-14)26-10-9-25-15/h5-6,11-13,17,22H,7-10H2,1-4H3,(H,19,21)/t17-/m1/s1
InChIKeyZTWMNQMJFNKJFV-QGZVFWFLSA-N
MW400.50 g/mol
LogP2.02
Rot. Bonds8

About (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-hydroxy-3-methylbutanamide

(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-hydroxy-3-methylbutanamide (PubChem CID 57401604) has the molecular formula C18H28N2O6S and a molecular weight of 400.50 g/mol. Its IUPAC name is (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-hydroxy-3-methylbutanamide
PubChem CID57401604
Molecular FormulaC18H28N2O6S
Molecular Weight400.50 g/mol
Exact Mass400.17
IUPAC Name(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-hydroxy-3-methylbutanamide
SMILESCC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H28N2O6S/c1-12(2)7-8-20(17(13(3)4)18(21)19-22)27(23,24)14-5-6-15-16(11-14)26-10-9-25-15/h5-6,11-13,17,22H,7-10H2,1-4H3,(H,19,21)/t17-/m1/s1
InChIKeyZTWMNQMJFNKJFV-QGZVFWFLSA-N
XLogP2.02
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.02
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-hydroxy-3-methylbutanamide?
The IUPAC name of (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-hydroxy-3-methylbutanamide (CID 57401604) is (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-hydroxy-3-methylbutanamide.
What is the SMILES notation for (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-hydroxy-3-methylbutanamide?
The canonical SMILES for (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-hydroxy-3-methylbutanamide is CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-hydroxy-3-methylbutanamide?
The InChIKey is ZTWMNQMJFNKJFV-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H28N2O6S/c1-12(2)7-8-20(17(13(3)4)18(21)19-22)27(23,24)14-5-6-15-16(11-14)26-10-9-25-15/h5-6,11-13,17,22H,7-10H2,1-4H3,(H,19,21)/t17-/m1/s1.
What are the key properties of (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-hydroxy-3-methylbutanamide?
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-hydroxy-3-methylbutanamide has a molecular weight of 400.50 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-hydroxy-3-methylbutanamide is sourced from PubChem (CID 57401604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).