3-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzamide

C19H22N2O5S — CID 56950606

IUPAC3-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzamide
SMILESC[C@@](CCc1ccc(-c2cccc(C(N)=O)c2)cc1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C19H22N2O5S/c1-19(18(23)21-24,27(2,25)26)11-10-13-6-8-14(9-7-13)15-4-3-5-16(12-15)17(20)22/h3-9,12,24H,10-11H2,1-2H3,(H2,20,22)(H,21,23)/t19-/m1/s1
InChIKeyFVMBPXQMBQAPPM-LJQANCHMSA-N
MW390.46 g/mol
LogP1.69
Rot. Bonds7

About 3-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzamide

3-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzamide (PubChem CID 56950606) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 3-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzamide.

Molecular Properties

Compound Name3-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzamide
PubChem CID56950606
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name3-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzamide
SMILESC[C@@](CCc1ccc(-c2cccc(C(N)=O)c2)cc1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C19H22N2O5S/c1-19(18(23)21-24,27(2,25)26)11-10-13-6-8-14(9-7-13)15-4-3-5-16(12-15)17(20)22/h3-9,12,24H,10-11H2,1-2H3,(H2,20,22)(H,21,23)/t19-/m1/s1
InChIKeyFVMBPXQMBQAPPM-LJQANCHMSA-N
XLogP1.69
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzamide?
The IUPAC name of 3-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzamide (CID 56950606) is 3-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzamide.
What is the SMILES notation for 3-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzamide?
The canonical SMILES for 3-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzamide is C[C@@](CCc1ccc(-c2cccc(C(N)=O)c2)cc1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of 3-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzamide?
The InChIKey is FVMBPXQMBQAPPM-LJQANCHMSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-19(18(23)21-24,27(2,25)26)11-10-13-6-8-14(9-7-13)15-4-3-5-16(12-15)17(20)22/h3-9,12,24H,10-11H2,1-2H3,(H2,20,22)(H,21,23)/t19-/m1/s1.
What are the key properties of 3-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzamide?
3-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzamide has a molecular weight of 390.46 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzamide is sourced from PubChem (CID 56950606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).