(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide

C20H24N2O7S — CID 18337540

IUPAC(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C(=O)NO)C(C)C)cc1
InChIInChI=1S/C20H24N2O7S/c1-13(2)19(20(23)21-24)22(11-14-4-9-17-18(10-14)29-12-28-17)30(25,26)16-7-5-15(27-3)6-8-16/h4-10,13,19,24H,11-12H2,1-3H3,(H,21,23)/t19-/m1/s1
InChIKeyRRCIZJAQZWCCLO-LJQANCHMSA-N
MW436.49 g/mol
LogP2.14
Rot. Bonds8

About (2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide

(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide (PubChem CID 18337540) has the molecular formula C20H24N2O7S and a molecular weight of 436.49 g/mol. Its IUPAC name is (2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
PubChem CID18337540
Molecular FormulaC20H24N2O7S
Molecular Weight436.49 g/mol
Exact Mass436.13
IUPAC Name(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C(=O)NO)C(C)C)cc1
InChIInChI=1S/C20H24N2O7S/c1-13(2)19(20(23)21-24)22(11-14-4-9-17-18(10-14)29-12-28-17)30(25,26)16-7-5-15(27-3)6-8-16/h4-10,13,19,24H,11-12H2,1-3H3,(H,21,23)/t19-/m1/s1
InChIKeyRRCIZJAQZWCCLO-LJQANCHMSA-N
XLogP2.14
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[1,3-benzodioxol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?
The IUPAC name of (2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide (CID 18337540) is (2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide.
What is the SMILES notation for (2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?
The canonical SMILES for (2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide is COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C(=O)NO)C(C)C)cc1.
What is the InChIKey of (2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?
The InChIKey is RRCIZJAQZWCCLO-LJQANCHMSA-N. The full InChI is InChI=1S/C20H24N2O7S/c1-13(2)19(20(23)21-24)22(11-14-4-9-17-18(10-14)29-12-28-17)30(25,26)16-7-5-15(27-3)6-8-16/h4-10,13,19,24H,11-12H2,1-3H3,(H,21,23)/t19-/m1/s1.
What are the key properties of (2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide has a molecular weight of 436.49 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide is sourced from PubChem (CID 18337540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).