2-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4-methylpentanamide

C21H25ClN2O7S — CID 22907176

IUPAC2-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4-methylpentanamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2cc3c(cc2Cl)OCO3)C(CC(C)C)C(=O)NO)cc1
InChIInChI=1S/C21H25ClN2O7S/c1-13(2)8-18(21(25)23-26)24(32(27,28)16-6-4-15(29-3)5-7-16)11-14-9-19-20(10-17(14)22)31-12-30-19/h4-7,9-10,13,18,26H,8,11-12H2,1-3H3,(H,23,25)
InChIKeyKHVHRBURABQJET-UHFFFAOYSA-N
MW484.96 g/mol
LogP3.19
Rot. Bonds9

About 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4-methylpentanamide

2-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4-methylpentanamide (PubChem CID 22907176) has the molecular formula C21H25ClN2O7S and a molecular weight of 484.96 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4-methylpentanamide.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4-methylpentanamide
PubChem CID22907176
Molecular FormulaC21H25ClN2O7S
Molecular Weight484.96 g/mol
Exact Mass484.11
IUPAC Name2-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4-methylpentanamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2cc3c(cc2Cl)OCO3)C(CC(C)C)C(=O)NO)cc1
InChIInChI=1S/C21H25ClN2O7S/c1-13(2)8-18(21(25)23-26)24(32(27,28)16-6-4-15(29-3)5-7-16)11-14-9-19-20(10-17(14)22)31-12-30-19/h4-7,9-10,13,18,26H,8,11-12H2,1-3H3,(H,23,25)
InChIKeyKHVHRBURABQJET-UHFFFAOYSA-N
XLogP3.19
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 53.19
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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Related Compounds

N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]-4-methylpentanamide
CID 22907097
tert-butyl N-[1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)sulfonylcarbamate
CID 10597997
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22907064
(2R)-2-[2-aminoethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 144510795
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4,4-dimethylpentanamide
CID 10645799
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxypropanamide
CID 10594938
3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 22612442
[(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate
CID 18337575
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide
CID 119618224
(2R)-N-hydroxy-2-[(4-hydroxyphenyl)sulfonyl-(1H-indol-5-ylmethyl)amino]-4-methylpentanamide
CID 170380856
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(dimethylamino)-N-hydroxyhexanamide
CID 10742152
(2R)-2-[(4-chlorophenyl)sulfonyl-[(3-methoxyphenyl)methyl]amino]-4-methylpentanamide
CID 71462262

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4-methylpentanamide?
The IUPAC name of 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4-methylpentanamide (CID 22907176) is 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4-methylpentanamide.
What is the SMILES notation for 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4-methylpentanamide?
The canonical SMILES for 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4-methylpentanamide is COc1ccc(S(=O)(=O)N(Cc2cc3c(cc2Cl)OCO3)C(CC(C)C)C(=O)NO)cc1.
What is the InChIKey of 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4-methylpentanamide?
The InChIKey is KHVHRBURABQJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O7S/c1-13(2)8-18(21(25)23-26)24(32(27,28)16-6-4-15(29-3)5-7-16)11-14-9-19-20(10-17(14)22)31-12-30-19/h4-7,9-10,13,18,26H,8,11-12H2,1-3H3,(H,23,25).
What are the key properties of 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4-methylpentanamide?
2-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4-methylpentanamide has a molecular weight of 484.96 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4-methylpentanamide is sourced from PubChem (CID 22907176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).