4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide

C22H24N4O7S2 — CID 10279637

IUPAC4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide
SMILESCN(C(CSCn1ccc(=O)[nH]c1=O)CC(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H24N4O7S2/c1-25(16(13-21(28)24-30)14-34-15-26-12-11-20(27)23-22(26)29)35(31,32)19-9-7-18(8-10-19)33-17-5-3-2-4-6-17/h2-12,16,30H,13-15H2,1H3,(H,24,28)(H,23,27,29)
InChIKeyNMZDRVNHAZRHBA-UHFFFAOYSA-N
MW520.59 g/mol
LogP1.60
Rot. Bonds11

About 4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide

4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide (PubChem CID 10279637) has the molecular formula C22H24N4O7S2 and a molecular weight of 520.59 g/mol. Its IUPAC name is 4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide.

Molecular Properties

Compound Name4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide
PubChem CID10279637
Molecular FormulaC22H24N4O7S2
Molecular Weight520.59 g/mol
Exact Mass520.11
IUPAC Name4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide
SMILESCN(C(CSCn1ccc(=O)[nH]c1=O)CC(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H24N4O7S2/c1-25(16(13-21(28)24-30)14-34-15-26-12-11-20(27)23-22(26)29)35(31,32)19-9-7-18(8-10-19)33-17-5-3-2-4-6-17/h2-12,16,30H,13-15H2,1H3,(H,24,28)(H,23,27,29)
InChIKeyNMZDRVNHAZRHBA-UHFFFAOYSA-N
XLogP1.60
TPSA150.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 51.60
H-Bond Donors ≤ 53
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)methylamino]-3-[ethyl-(4-phenoxyphenyl)sulfonylamino]-N-hydroxybutanamide
CID 10208046
4-[2-(2,4-dioxopyrimidin-1-yl)ethylsulfanyl]-N-hydroxy-3-[(4-phenoxyphenyl)sulfonylamino]butanamide
CID 10301625
7-(2,4-dioxopyrimidin-1-yl)-N-hydroxy-3-[(4-phenoxyphenyl)sulfonylamino]heptanamide
CID 10164074
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
N-hydroxy-2-(4-phenoxyphenyl)sulfonylacetamide
CID 11616500
4-(6-chloro-2,4-dioxo-1H-pyrimidin-3-yl)-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid
CID 18753584
2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]acetic acid
CID 25180867
(2R)-2-[acetyl(methyl)amino]-N-hydroxy-3-(4-phenoxyphenyl)sulfonylpropanamide
CID 11741226
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 100557158
N-methyl-4-phenoxy-N-phenylbenzenesulfonamide
CID 802691
2-(2,4-dioxopyrimidin-1-yl)-N-methylacetamide
CID 60699315

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide?
The IUPAC name of 4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide (CID 10279637) is 4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide.
What is the SMILES notation for 4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide?
The canonical SMILES for 4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide is CN(C(CSCn1ccc(=O)[nH]c1=O)CC(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide?
The InChIKey is NMZDRVNHAZRHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O7S2/c1-25(16(13-21(28)24-30)14-34-15-26-12-11-20(27)23-22(26)29)35(31,32)19-9-7-18(8-10-19)33-17-5-3-2-4-6-17/h2-12,16,30H,13-15H2,1H3,(H,24,28)(H,23,27,29).
What are the key properties of 4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide?
4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide has a molecular weight of 520.59 g/mol, XLogP of 1.60, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide is sourced from PubChem (CID 10279637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).