4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C20H22N2O5S2 — CID 91663402

IUPAC4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCc1ccc(OCc2nc3ccccc3s2)cc1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C20H22N2O5S2/c1-20(19(23)22-24,29(2,25)26)12-11-14-7-9-15(10-8-14)27-13-18-21-16-5-3-4-6-17(16)28-18/h3-10,24H,11-13H2,1-2H3,(H,22,23)
InChIKeyQFWPAJULBFVKRH-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.12
Rot. Bonds8

About 4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 91663402) has the molecular formula C20H22N2O5S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID91663402
Molecular FormulaC20H22N2O5S2
Molecular Weight434.54 g/mol
Exact Mass434.10
IUPAC Name4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCc1ccc(OCc2nc3ccccc3s2)cc1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C20H22N2O5S2/c1-20(19(23)22-24,29(2,25)26)12-11-14-7-9-15(10-8-14)27-13-18-21-16-5-3-4-6-17(16)28-18/h3-10,24H,11-13H2,1-2H3,(H,22,23)
InChIKeyQFWPAJULBFVKRH-UHFFFAOYSA-N
XLogP3.12
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.12
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-4-(4-methoxyphenyl)-2-methyl-2-methylsulfonylbutanamide
CID 56951127
N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanamide
CID 56951130
4-[4-[(3-fluorophenyl)methoxy]phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 91663394
N-hydroxy-4-[6-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 121350928
N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine
CID 104630931
[4-(1,3-benzothiazol-2-ylmethoxy)phenyl] N-methylcarbamate
CID 22442661
4-[4-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 91663399
4-[4-[[2-(2-fluorophenyl)-5-methyl-2,3-dihydro-1,3-oxazol-4-yl]methoxy]phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 91663378
sodium;4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoic acid;hydride
CID 173264134
2-(1,3-benzothiazol-2-ylmethoxy)-N'-[2-(4-ethylphenoxy)acetyl]acetohydrazide
CID 9324359
1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630917
dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate
CID 7643399

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 91663402) is 4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is CC(CCc1ccc(OCc2nc3ccccc3s2)cc1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is QFWPAJULBFVKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S2/c1-20(19(23)22-24,29(2,25)26)12-11-14-7-9-15(10-8-14)27-13-18-21-16-5-3-4-6-17(16)28-18/h3-10,24H,11-13H2,1-2H3,(H,22,23).
What are the key properties of 4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 434.54 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 91663402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).