4-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonyl-N-methylanilino]butanoic acid

C17H24N2O7S — CID 10272307

IUPAC4-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonyl-N-methylanilino]butanoic acid
SMILESCN(CCCC(=O)O)c1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1
InChIInChI=1S/C17H24N2O7S/c1-19(10-2-3-15(20)21)13-4-6-14(7-5-13)27(24,25)17(16(22)18-23)8-11-26-12-9-17/h4-7,23H,2-3,8-12H2,1H3,(H,18,22)(H,20,21)
InChIKeyMUXKKNNEVRSSNT-UHFFFAOYSA-N
MW400.45 g/mol
LogP0.82
Rot. Bonds8

About 4-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonyl-N-methylanilino]butanoic acid

4-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonyl-N-methylanilino]butanoic acid (PubChem CID 10272307) has the molecular formula C17H24N2O7S and a molecular weight of 400.45 g/mol. Its IUPAC name is 4-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonyl-N-methylanilino]butanoic acid.

Molecular Properties

Compound Name4-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonyl-N-methylanilino]butanoic acid
PubChem CID10272307
Molecular FormulaC17H24N2O7S
Molecular Weight400.45 g/mol
Exact Mass400.13
IUPAC Name4-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonyl-N-methylanilino]butanoic acid
SMILESCN(CCCC(=O)O)c1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1
InChIInChI=1S/C17H24N2O7S/c1-19(10-2-3-15(20)21)13-4-6-14(7-5-13)27(24,25)17(16(22)18-23)8-11-26-12-9-17/h4-7,23H,2-3,8-12H2,1H3,(H,18,22)(H,20,21)
InChIKeyMUXKKNNEVRSSNT-UHFFFAOYSA-N
XLogP0.82
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 50.82
H-Bond Donors ≤ 53
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-[methyl(4-oxopentyl)amino]phenyl]sulfonyloxane-4-carboxamide
CID 20780942
methyl 4-[4-(4-carbamoyloxan-4-yl)sulfonyl-N-methylanilino]butanoate
CID 142186094
N-hydroxy-4-[4-(4-propylphenyl)phenyl]sulfonyloxane-4-carboxamide
CID 58623187
N-hydroxy-4-[4-[4-(4-methoxyphenyl)butyl]phenyl]sulfonyloxane-4-carboxamide
CID 20620689
N-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyloxane-4-carboxamide
CID 22485342
4-(4-ethylsulfonyl-N-methylanilino)butanoic acid
CID 43453320
N-hydroxy-4-[4-(N-methylanilino)phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride
CID 172705888
N-hydroxy-4-[4-[3-(methylsulfamoyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620677
N-hydroxy-4-[4-[4-(4-methoxyphenyl)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
CID 10184126
N-hydroxy-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620571
N-hydroxy-4-[methylidene-[3-methyl-4-[3-(N-methyl-3-phenylanilino)propyl]phenyl]-oxo-λ6-sulfanyl]oxepane-4-carboxamide
CID 142186305
4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10253230

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonyl-N-methylanilino]butanoic acid?
The IUPAC name of 4-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonyl-N-methylanilino]butanoic acid (CID 10272307) is 4-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonyl-N-methylanilino]butanoic acid.
What is the SMILES notation for 4-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonyl-N-methylanilino]butanoic acid?
The canonical SMILES for 4-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonyl-N-methylanilino]butanoic acid is CN(CCCC(=O)O)c1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1.
What is the InChIKey of 4-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonyl-N-methylanilino]butanoic acid?
The InChIKey is MUXKKNNEVRSSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O7S/c1-19(10-2-3-15(20)21)13-4-6-14(7-5-13)27(24,25)17(16(22)18-23)8-11-26-12-9-17/h4-7,23H,2-3,8-12H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 4-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonyl-N-methylanilino]butanoic acid?
4-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonyl-N-methylanilino]butanoic acid has a molecular weight of 400.45 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonyl-N-methylanilino]butanoic acid is sourced from PubChem (CID 10272307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).