4-[(2,4-dioxopyrimidin-1-yl)methylamino]-3-[ethyl-(4-phenoxyphenyl)sulfonylamino]-N-hydroxybutanamide

C23H27N5O7S — CID 10208046

IUPAC4-[(2,4-dioxopyrimidin-1-yl)methylamino]-3-[ethyl-(4-phenoxyphenyl)sulfonylamino]-N-hydroxybutanamide
SMILESCCN(C(CNCn1ccc(=O)[nH]c1=O)CC(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H27N5O7S/c1-2-28(17(14-22(30)26-32)15-24-16-27-13-12-21(29)25-23(27)31)36(33,34)20-10-8-19(9-11-20)35-18-6-4-3-5-7-18/h3-13,17,24,32H,2,14-16H2,1H3,(H,26,30)(H,25,29,31)
InChIKeyUNNJQVAONSZWJD-UHFFFAOYSA-N
MW517.56 g/mol
LogP0.85
Rot. Bonds12

About 4-[(2,4-dioxopyrimidin-1-yl)methylamino]-3-[ethyl-(4-phenoxyphenyl)sulfonylamino]-N-hydroxybutanamide

4-[(2,4-dioxopyrimidin-1-yl)methylamino]-3-[ethyl-(4-phenoxyphenyl)sulfonylamino]-N-hydroxybutanamide (PubChem CID 10208046) has the molecular formula C23H27N5O7S and a molecular weight of 517.56 g/mol. Its IUPAC name is 4-[(2,4-dioxopyrimidin-1-yl)methylamino]-3-[ethyl-(4-phenoxyphenyl)sulfonylamino]-N-hydroxybutanamide.

Molecular Properties

Compound Name4-[(2,4-dioxopyrimidin-1-yl)methylamino]-3-[ethyl-(4-phenoxyphenyl)sulfonylamino]-N-hydroxybutanamide
PubChem CID10208046
Molecular FormulaC23H27N5O7S
Molecular Weight517.56 g/mol
Exact Mass517.16
IUPAC Name4-[(2,4-dioxopyrimidin-1-yl)methylamino]-3-[ethyl-(4-phenoxyphenyl)sulfonylamino]-N-hydroxybutanamide
SMILESCCN(C(CNCn1ccc(=O)[nH]c1=O)CC(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H27N5O7S/c1-2-28(17(14-22(30)26-32)15-24-16-27-13-12-21(29)25-23(27)31)36(33,34)20-10-8-19(9-11-20)35-18-6-4-3-5-7-18/h3-13,17,24,32H,2,14-16H2,1H3,(H,26,30)(H,25,29,31)
InChIKeyUNNJQVAONSZWJD-UHFFFAOYSA-N
XLogP0.85
TPSA162.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide
CID 10279637
7-(2,4-dioxopyrimidin-1-yl)-N-hydroxy-3-[(4-phenoxyphenyl)sulfonylamino]heptanamide
CID 10164074
4-[2-(2,4-dioxopyrimidin-1-yl)ethylsulfanyl]-N-hydroxy-3-[(4-phenoxyphenyl)sulfonylamino]butanamide
CID 10301625
2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]acetic acid
CID 25180867
N-hydroxy-2-(4-phenoxyphenyl)sulfonylacetamide
CID 11616500
2-(2,4-dioxopyrimidin-1-yl)-N-methylacetamide
CID 60699315
N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-pentan-2-ylamino]acetamide
CID 4224
N-hydroxy-2-[methyl-(4-phenoxyphenyl)sulfonylamino]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 18753647
4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide
CID 18753607
2-(2,4-dioxopyrimidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide
CID 155558795
1-[2-(4-ethoxyphenyl)-2-oxoethyl]pyrimidine-2,4-dione
CID 62024838
2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-ethylamino]acetic acid
CID 54901429

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxopyrimidin-1-yl)methylamino]-3-[ethyl-(4-phenoxyphenyl)sulfonylamino]-N-hydroxybutanamide?
The IUPAC name of 4-[(2,4-dioxopyrimidin-1-yl)methylamino]-3-[ethyl-(4-phenoxyphenyl)sulfonylamino]-N-hydroxybutanamide (CID 10208046) is 4-[(2,4-dioxopyrimidin-1-yl)methylamino]-3-[ethyl-(4-phenoxyphenyl)sulfonylamino]-N-hydroxybutanamide.
What is the SMILES notation for 4-[(2,4-dioxopyrimidin-1-yl)methylamino]-3-[ethyl-(4-phenoxyphenyl)sulfonylamino]-N-hydroxybutanamide?
The canonical SMILES for 4-[(2,4-dioxopyrimidin-1-yl)methylamino]-3-[ethyl-(4-phenoxyphenyl)sulfonylamino]-N-hydroxybutanamide is CCN(C(CNCn1ccc(=O)[nH]c1=O)CC(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-[(2,4-dioxopyrimidin-1-yl)methylamino]-3-[ethyl-(4-phenoxyphenyl)sulfonylamino]-N-hydroxybutanamide?
The InChIKey is UNNJQVAONSZWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O7S/c1-2-28(17(14-22(30)26-32)15-24-16-27-13-12-21(29)25-23(27)31)36(33,34)20-10-8-19(9-11-20)35-18-6-4-3-5-7-18/h3-13,17,24,32H,2,14-16H2,1H3,(H,26,30)(H,25,29,31).
What are the key properties of 4-[(2,4-dioxopyrimidin-1-yl)methylamino]-3-[ethyl-(4-phenoxyphenyl)sulfonylamino]-N-hydroxybutanamide?
4-[(2,4-dioxopyrimidin-1-yl)methylamino]-3-[ethyl-(4-phenoxyphenyl)sulfonylamino]-N-hydroxybutanamide has a molecular weight of 517.56 g/mol, XLogP of 0.85, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxopyrimidin-1-yl)methylamino]-3-[ethyl-(4-phenoxyphenyl)sulfonylamino]-N-hydroxybutanamide is sourced from PubChem (CID 10208046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).