(2R)-2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-2,6-dimethylphenyl]sulfonylamino]-N-hydroxy-3-(methanesulfonamido)propanamide

C21H27N3O9S2 — CID 56983173

IUPAC(2R)-2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-2,6-dimethylphenyl]sulfonylamino]-N-hydroxy-3-(methanesulfonamido)propanamide
SMILESCOc1cc(C)c(S(=O)(=O)N[C@H](CNS(C)(=O)=O)C(=O)NO)c(C)c1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H27N3O9S2/c1-12-7-18(31-3)15(8-14-5-6-17-19(9-14)33-11-32-17)13(2)20(12)35(29,30)24-16(21(25)23-26)10-22-34(4,27)28/h5-7,9,16,22,24,26H,8,10-11H2,1-4H3,(H,23,25)/t16-/m1/s1
InChIKeyURNQJEATRAFSPW-MRXNPFEDSA-N
MW529.59 g/mol
LogP0.33
Rot. Bonds10

About (2R)-2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-2,6-dimethylphenyl]sulfonylamino]-N-hydroxy-3-(methanesulfonamido)propanamide

(2R)-2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-2,6-dimethylphenyl]sulfonylamino]-N-hydroxy-3-(methanesulfonamido)propanamide (PubChem CID 56983173) has the molecular formula C21H27N3O9S2 and a molecular weight of 529.59 g/mol. Its IUPAC name is (2R)-2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-2,6-dimethylphenyl]sulfonylamino]-N-hydroxy-3-(methanesulfonamido)propanamide.

Molecular Properties

Compound Name(2R)-2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-2,6-dimethylphenyl]sulfonylamino]-N-hydroxy-3-(methanesulfonamido)propanamide
PubChem CID56983173
Molecular FormulaC21H27N3O9S2
Molecular Weight529.59 g/mol
Exact Mass529.12
IUPAC Name(2R)-2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-2,6-dimethylphenyl]sulfonylamino]-N-hydroxy-3-(methanesulfonamido)propanamide
SMILESCOc1cc(C)c(S(=O)(=O)N[C@H](CNS(C)(=O)=O)C(=O)NO)c(C)c1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H27N3O9S2/c1-12-7-18(31-3)15(8-14-5-6-17-19(9-14)33-11-32-17)13(2)20(12)35(29,30)24-16(21(25)23-26)10-22-34(4,27)28/h5-7,9,16,22,24,26H,8,10-11H2,1-4H3,(H,23,25)/t16-/m1/s1
InChIKeyURNQJEATRAFSPW-MRXNPFEDSA-N
XLogP0.33
TPSA169.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 50.33
H-Bond Donors ≤ 54
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'}

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Related Compounds

[2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate
CID 22596209
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-6-methoxy-2,4-dimethylbenzenesulfonamide
CID 1288488
5-[(5-methoxy-3-methyl-2-methylsulfonyl-1-benzothiophen-4-yl)methyl]-1,3-benzodioxole
CID 163844372
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 110601258
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871412
[(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate
CID 18337575
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one
CID 46830515
N-[(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl]benzamide
CID 10209606
1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide
CID 43845502
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2,5-dimethylphenyl)acetamide
CID 110767985
N-(1,3-benzodioxol-5-yl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871398

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-2,6-dimethylphenyl]sulfonylamino]-N-hydroxy-3-(methanesulfonamido)propanamide?
The IUPAC name of (2R)-2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-2,6-dimethylphenyl]sulfonylamino]-N-hydroxy-3-(methanesulfonamido)propanamide (CID 56983173) is (2R)-2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-2,6-dimethylphenyl]sulfonylamino]-N-hydroxy-3-(methanesulfonamido)propanamide.
What is the SMILES notation for (2R)-2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-2,6-dimethylphenyl]sulfonylamino]-N-hydroxy-3-(methanesulfonamido)propanamide?
The canonical SMILES for (2R)-2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-2,6-dimethylphenyl]sulfonylamino]-N-hydroxy-3-(methanesulfonamido)propanamide is COc1cc(C)c(S(=O)(=O)N[C@H](CNS(C)(=O)=O)C(=O)NO)c(C)c1Cc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-2,6-dimethylphenyl]sulfonylamino]-N-hydroxy-3-(methanesulfonamido)propanamide?
The InChIKey is URNQJEATRAFSPW-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27N3O9S2/c1-12-7-18(31-3)15(8-14-5-6-17-19(9-14)33-11-32-17)13(2)20(12)35(29,30)24-16(21(25)23-26)10-22-34(4,27)28/h5-7,9,16,22,24,26H,8,10-11H2,1-4H3,(H,23,25)/t16-/m1/s1.
What are the key properties of (2R)-2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-2,6-dimethylphenyl]sulfonylamino]-N-hydroxy-3-(methanesulfonamido)propanamide?
(2R)-2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-2,6-dimethylphenyl]sulfonylamino]-N-hydroxy-3-(methanesulfonamido)propanamide has a molecular weight of 529.59 g/mol, XLogP of 0.33, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-2,6-dimethylphenyl]sulfonylamino]-N-hydroxy-3-(methanesulfonamido)propanamide is sourced from PubChem (CID 56983173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).