N-[(2R)-3-(4-benzylphenyl)sulfonyl-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-4-carboxamide

C22H21N3O5S — CID 142029516

IUPACN-[(2R)-3-(4-benzylphenyl)sulfonyl-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-4-carboxamide
SMILESO=C(N[C@@H](CS(=O)(=O)c1ccc(Cc2ccccc2)cc1)C(=O)NO)c1ccncc1
InChIInChI=1S/C22H21N3O5S/c26-21(18-10-12-23-13-11-18)24-20(22(27)25-28)15-31(29,30)19-8-6-17(7-9-19)14-16-4-2-1-3-5-16/h1-13,20,28H,14-15H2,(H,24,26)(H,25,27)/t20-/m0/s1
InChIKeyWWXKGNXQVSEJSG-FQEVSTJZSA-N
MW439.49 g/mol
LogP1.75
Rot. Bonds8

About N-[(2R)-3-(4-benzylphenyl)sulfonyl-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-4-carboxamide

N-[(2R)-3-(4-benzylphenyl)sulfonyl-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-4-carboxamide (PubChem CID 142029516) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[(2R)-3-(4-benzylphenyl)sulfonyl-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-benzylphenyl)sulfonyl-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-4-carboxamide
PubChem CID142029516
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC NameN-[(2R)-3-(4-benzylphenyl)sulfonyl-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-4-carboxamide
SMILESO=C(N[C@@H](CS(=O)(=O)c1ccc(Cc2ccccc2)cc1)C(=O)NO)c1ccncc1
InChIInChI=1S/C22H21N3O5S/c26-21(18-10-12-23-13-11-18)24-20(22(27)25-28)15-31(29,30)19-8-6-17(7-9-19)14-16-4-2-1-3-5-16/h1-13,20,28H,14-15H2,(H,24,26)(H,25,27)/t20-/m0/s1
InChIKeyWWXKGNXQVSEJSG-FQEVSTJZSA-N
XLogP1.75
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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CID 59071623
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CID 18381752
N-[(2R)-1-(hydroxyamino)-1-oxo-3-(4-phenoxyphenyl)sulfonylpropan-2-yl]-2,6-dimethoxybenzamide
CID 59071627
N-(4-phenylbutan-2-yl)pyridine-4-carboxamide
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CID 58426253
2-benzamido-3-pyridin-4-ylpropanoic acid
CID 19602413
N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]pyridine-4-carboxamide
CID 118066536
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyridine-4-carboxamide
CID 102673732
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-benzylbenzamide
CID 173218917
N-[1-oxo-3-phenyl-1-[2-(pyridine-4-carbonyl)hydrazinyl]propan-2-yl]acetamide
CID 24838768
(2S)-3-heptan-4-ylsulfonyl-2-(pyridine-4-carbonylamino)propanoic acid
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4-methyl-2-(pyridine-4-carbonylamino)pentanoic acid
CID 16777118

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-benzylphenyl)sulfonyl-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2R)-3-(4-benzylphenyl)sulfonyl-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-4-carboxamide (CID 142029516) is N-[(2R)-3-(4-benzylphenyl)sulfonyl-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2R)-3-(4-benzylphenyl)sulfonyl-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2R)-3-(4-benzylphenyl)sulfonyl-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-4-carboxamide is O=C(N[C@@H](CS(=O)(=O)c1ccc(Cc2ccccc2)cc1)C(=O)NO)c1ccncc1.
What is the InChIKey of N-[(2R)-3-(4-benzylphenyl)sulfonyl-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-4-carboxamide?
The InChIKey is WWXKGNXQVSEJSG-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21N3O5S/c26-21(18-10-12-23-13-11-18)24-20(22(27)25-28)15-31(29,30)19-8-6-17(7-9-19)14-16-4-2-1-3-5-16/h1-13,20,28H,14-15H2,(H,24,26)(H,25,27)/t20-/m0/s1.
What are the key properties of N-[(2R)-3-(4-benzylphenyl)sulfonyl-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-4-carboxamide?
N-[(2R)-3-(4-benzylphenyl)sulfonyl-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-4-carboxamide has a molecular weight of 439.49 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-benzylphenyl)sulfonyl-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 142029516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).