[(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate

C22H26N2O9S — CID 18337575

IUPAC[(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](COC(C)=O)C(=O)NO)c(C)c1
InChIInChI=1S/C22H26N2O9S/c1-13-7-17(30-4)8-14(2)21(13)34(28,29)24(18(22(26)23-27)11-31-15(3)25)10-16-5-6-19-20(9-16)33-12-32-19/h5-9,18,27H,10-12H2,1-4H3,(H,23,26)/t18-/m1/s1
InChIKeyDETYMGNADQAGTH-GOSISDBHSA-N
MW494.52 g/mol
LogP1.67
Rot. Bonds9

About [(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate

[(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate (PubChem CID 18337575) has the molecular formula C22H26N2O9S and a molecular weight of 494.52 g/mol. Its IUPAC name is [(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate
PubChem CID18337575
Molecular FormulaC22H26N2O9S
Molecular Weight494.52 g/mol
Exact Mass494.14
IUPAC Name[(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](COC(C)=O)C(=O)NO)c(C)c1
InChIInChI=1S/C22H26N2O9S/c1-13-7-17(30-4)8-14(2)21(13)34(28,29)24(18(22(26)23-27)11-31-15(3)25)10-16-5-6-19-20(9-16)33-12-32-19/h5-9,18,27H,10-12H2,1-4H3,(H,23,26)/t18-/m1/s1
InChIKeyDETYMGNADQAGTH-GOSISDBHSA-N
XLogP1.67
TPSA140.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate
CID 22596209
N-[(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl]benzamide
CID 10209606
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-N,2-dimethylbenzenesulfonamide
CID 110753670
ethyl 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-3-(methoxycarbonylamino)propanoate
CID 18337588
2-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4-methylpentanamide
CID 22907176
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2,4,6-trimethylbenzenesulfonamide
CID 42723781
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 113163228
(2R)-2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-2,6-dimethylphenyl]sulfonylamino]-N-hydroxy-3-(methanesulfonamido)propanamide
CID 56983173
1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one
CID 46830515
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-2,4,6-trimethylbenzenesulfonamide
CID 1164979
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 126325883

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate?
The IUPAC name of [(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate (CID 18337575) is [(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate.
What is the SMILES notation for [(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate?
The canonical SMILES for [(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate is COc1cc(C)c(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](COC(C)=O)C(=O)NO)c(C)c1.
What is the InChIKey of [(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate?
The InChIKey is DETYMGNADQAGTH-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26N2O9S/c1-13-7-17(30-4)8-14(2)21(13)34(28,29)24(18(22(26)23-27)11-31-15(3)25)10-16-5-6-19-20(9-16)33-12-32-19/h5-9,18,27H,10-12H2,1-4H3,(H,23,26)/t18-/m1/s1.
What are the key properties of [(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate?
[(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate has a molecular weight of 494.52 g/mol, XLogP of 1.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate is sourced from PubChem (CID 18337575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).