3-fluoro-5-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-N-methylbenzamide

C19H22FN3O6S — CID 90115987

IUPAC3-fluoro-5-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1cc(F)cc(-c2ccn(CCC(C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)c1
InChIInChI=1S/C19H22FN3O6S/c1-19(18(26)22-27,30(3,28)29)5-7-23-6-4-12(11-16(23)24)13-8-14(17(25)21-2)10-15(20)9-13/h4,6,8-11,27H,5,7H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyGTEAIDQVFWSKTO-UHFFFAOYSA-N
MW439.47 g/mol
LogP0.71
Rot. Bonds7

About 3-fluoro-5-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-N-methylbenzamide

3-fluoro-5-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-N-methylbenzamide (PubChem CID 90115987) has the molecular formula C19H22FN3O6S and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-fluoro-5-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-fluoro-5-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-N-methylbenzamide
PubChem CID90115987
Molecular FormulaC19H22FN3O6S
Molecular Weight439.47 g/mol
Exact Mass439.12
IUPAC Name3-fluoro-5-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1cc(F)cc(-c2ccn(CCC(C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)c1
InChIInChI=1S/C19H22FN3O6S/c1-19(18(26)22-27,30(3,28)29)5-7-23-6-4-12(11-16(23)24)13-8-14(17(25)21-2)10-15(20)9-13/h4,6,8-11,27H,5,7H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyGTEAIDQVFWSKTO-UHFFFAOYSA-N
XLogP0.71
TPSA134.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 50.71
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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-N-methylbenzamide?
The IUPAC name of 3-fluoro-5-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-N-methylbenzamide (CID 90115987) is 3-fluoro-5-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-N-methylbenzamide.
What is the SMILES notation for 3-fluoro-5-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-N-methylbenzamide?
The canonical SMILES for 3-fluoro-5-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-N-methylbenzamide is CNC(=O)c1cc(F)cc(-c2ccn(CCC(C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)c1.
What is the InChIKey of 3-fluoro-5-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-N-methylbenzamide?
The InChIKey is GTEAIDQVFWSKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O6S/c1-19(18(26)22-27,30(3,28)29)5-7-23-6-4-12(11-16(23)24)13-8-14(17(25)21-2)10-15(20)9-13/h4,6,8-11,27H,5,7H2,1-3H3,(H,21,25)(H,22,26).
What are the key properties of 3-fluoro-5-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-N-methylbenzamide?
3-fluoro-5-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-N-methylbenzamide has a molecular weight of 439.47 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 90115987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).