4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide

C21H21FN4O7S — CID 18753607

IUPAC4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide
SMILESCN(C(CCn1c(=O)[nH]cc(F)c1=O)C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H21FN4O7S/c1-25(18(19(27)24-30)11-12-26-20(28)17(22)13-23-21(26)29)34(31,32)16-9-7-15(8-10-16)33-14-5-3-2-4-6-14/h2-10,13,18,30H,11-12H2,1H3,(H,23,29)(H,24,27)
InChIKeyZTWWNTOCLQQKTB-UHFFFAOYSA-N
MW492.49 g/mol
LogP1.05
Rot. Bonds9

About 4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide

4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide (PubChem CID 18753607) has the molecular formula C21H21FN4O7S and a molecular weight of 492.49 g/mol. Its IUPAC name is 4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide.

Molecular Properties

Compound Name4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide
PubChem CID18753607
Molecular FormulaC21H21FN4O7S
Molecular Weight492.49 g/mol
Exact Mass492.11
IUPAC Name4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide
SMILESCN(C(CCn1c(=O)[nH]cc(F)c1=O)C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H21FN4O7S/c1-25(18(19(27)24-30)11-12-26-20(28)17(22)13-23-21(26)29)34(31,32)16-9-7-15(8-10-16)33-14-5-3-2-4-6-14/h2-10,13,18,30H,11-12H2,1H3,(H,23,29)(H,24,27)
InChIKeyZTWWNTOCLQQKTB-UHFFFAOYSA-N
XLogP1.05
TPSA150.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide with MolForge

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Related Compounds

N-hydroxy-2-[methyl-(4-phenoxyphenyl)sulfonylamino]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 18753647
4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide
CID 18753553
4-(4-chloro-2,6-dioxo-5H-pyrimidin-1-yl)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxybutanamide
CID 10119104
4-(6-chloro-2,4-dioxo-1H-pyrimidin-3-yl)-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid
CID 18753584
4-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid
CID 18753587
(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
4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide
CID 10279637
2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]acetic acid
CID 25180867
N-hydroxy-2-methyl-4-(4-phenoxyphenyl)sulfonylbutanamide
CID 12968522
(3R)-2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(1-methylpiperidin-4-yl)methylsulfanyl]butanamide
CID 20683107
(2S)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide
CID 20610884

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide?
The IUPAC name of 4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide (CID 18753607) is 4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide.
What is the SMILES notation for 4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide?
The canonical SMILES for 4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide is CN(C(CCn1c(=O)[nH]cc(F)c1=O)C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide?
The InChIKey is ZTWWNTOCLQQKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O7S/c1-25(18(19(27)24-30)11-12-26-20(28)17(22)13-23-21(26)29)34(31,32)16-9-7-15(8-10-16)33-14-5-3-2-4-6-14/h2-10,13,18,30H,11-12H2,1H3,(H,23,29)(H,24,27).
What are the key properties of 4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide?
4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide has a molecular weight of 492.49 g/mol, XLogP of 1.05, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide is sourced from PubChem (CID 18753607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).