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

C19H23N3O6S — CID 90116562

IUPAC4-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1-c1ccn(CCC(C)(C(=O)NO)S(C)(=O)=O)c(=O)c1
InChIInChI=1S/C19H23N3O6S/c1-12-10-14(17(20)24)4-5-15(12)13-6-8-22(16(23)11-13)9-7-19(2,18(25)21-26)29(3,27)28/h4-6,8,10-11,26H,7,9H2,1-3H3,(H2,20,24)(H,21,25)
InChIKeyYWUMMDIOSMKPDZ-UHFFFAOYSA-N
MW421.48 g/mol
LogP0.62
Rot. Bonds7

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

4-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-3-methylbenzamide (PubChem CID 90116562) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is 4-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-3-methylbenzamide
PubChem CID90116562
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name4-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1-c1ccn(CCC(C)(C(=O)NO)S(C)(=O)=O)c(=O)c1
InChIInChI=1S/C19H23N3O6S/c1-12-10-14(17(20)24)4-5-15(12)13-6-8-22(16(23)11-13)9-7-19(2,18(25)21-26)29(3,27)28/h4-6,8,10-11,26H,7,9H2,1-3H3,(H2,20,24)(H,21,25)
InChIKeyYWUMMDIOSMKPDZ-UHFFFAOYSA-N
XLogP0.62
TPSA148.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 50.62
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 4-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-3-methylbenzamide?
The IUPAC name of 4-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-3-methylbenzamide (CID 90116562) is 4-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-3-methylbenzamide.
What is the SMILES notation for 4-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-3-methylbenzamide?
The canonical SMILES for 4-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-3-methylbenzamide is Cc1cc(C(N)=O)ccc1-c1ccn(CCC(C)(C(=O)NO)S(C)(=O)=O)c(=O)c1.
What is the InChIKey of 4-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-3-methylbenzamide?
The InChIKey is YWUMMDIOSMKPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-12-10-14(17(20)24)4-5-15(12)13-6-8-22(16(23)11-13)9-7-19(2,18(25)21-26)29(3,27)28/h4-6,8,10-11,26H,7,9H2,1-3H3,(H2,20,24)(H,21,25).
What are the key properties of 4-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-3-methylbenzamide?
4-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-3-methylbenzamide has a molecular weight of 421.48 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-3-methylbenzamide is sourced from PubChem (CID 90116562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).