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

C22H24N4O7S2 — CID 10301625

IUPAC4-[2-(2,4-dioxopyrimidin-1-yl)ethylsulfanyl]-N-hydroxy-3-[(4-phenoxyphenyl)sulfonylamino]butanamide
SMILESO=C(CC(CSCCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)NO
InChIInChI=1S/C22H24N4O7S2/c27-20-10-11-26(22(29)23-20)12-13-34-15-16(14-21(28)24-30)25-35(31,32)19-8-6-18(7-9-19)33-17-4-2-1-3-5-17/h1-11,16,25,30H,12-15H2,(H,24,28)(H,23,27,29)
InChIKeyMDWXNWCTBVOQKX-UHFFFAOYSA-N
MW520.59 g/mol
LogP1.30
Rot. Bonds12

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

4-[2-(2,4-dioxopyrimidin-1-yl)ethylsulfanyl]-N-hydroxy-3-[(4-phenoxyphenyl)sulfonylamino]butanamide (PubChem CID 10301625) has the molecular formula C22H24N4O7S2 and a molecular weight of 520.59 g/mol. Its IUPAC name is 4-[2-(2,4-dioxopyrimidin-1-yl)ethylsulfanyl]-N-hydroxy-3-[(4-phenoxyphenyl)sulfonylamino]butanamide.

Molecular Properties

Compound Name4-[2-(2,4-dioxopyrimidin-1-yl)ethylsulfanyl]-N-hydroxy-3-[(4-phenoxyphenyl)sulfonylamino]butanamide
PubChem CID10301625
Molecular FormulaC22H24N4O7S2
Molecular Weight520.59 g/mol
Exact Mass520.11
IUPAC Name4-[2-(2,4-dioxopyrimidin-1-yl)ethylsulfanyl]-N-hydroxy-3-[(4-phenoxyphenyl)sulfonylamino]butanamide
SMILESO=C(CC(CSCCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)NO
InChIInChI=1S/C22H24N4O7S2/c27-20-10-11-26(22(29)23-20)12-13-34-15-16(14-21(28)24-30)25-35(31,32)19-8-6-18(7-9-19)33-17-4-2-1-3-5-17/h1-11,16,25,30H,12-15H2,(H,24,28)(H,23,27,29)
InChIKeyMDWXNWCTBVOQKX-UHFFFAOYSA-N
XLogP1.30
TPSA159.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-(2,4-dioxopyrimidin-1-yl)-N-hydroxy-3-[(4-phenoxyphenyl)sulfonylamino]heptanamide
CID 10164074
4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide
CID 10279637
4-[(2,4-dioxopyrimidin-1-yl)methylamino]-3-[ethyl-(4-phenoxyphenyl)sulfonylamino]-N-hydroxybutanamide
CID 10208046
N-hydroxy-2-(4-phenoxyphenyl)sulfonylacetamide
CID 11616500
2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate
CID 151246005
N-[2-(2,4-dioxopyrimidin-1-yl)ethyl]benzamide
CID 130431983
(2R)-N-hydroxy-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)sulfonylamino]propanamide
CID 10173762
(2R)-N-hydroxy-2-[(4-phenoxyphenyl)sulfonylamino]-3-pyridin-3-ylpropanamide
CID 10216362
4-phenoxy-N-(1-phenylpropyl)benzenesulfonamide
CID 43904422
1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dione
CID 170124569
2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl N-(benzenesulfonyl)sulfamate
CID 70686348
propan-2-yl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-2-methylsulfanylbutoxy]-phenoxyphosphoryl]amino]propanoate
CID 139380343

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dioxopyrimidin-1-yl)ethylsulfanyl]-N-hydroxy-3-[(4-phenoxyphenyl)sulfonylamino]butanamide?
The IUPAC name of 4-[2-(2,4-dioxopyrimidin-1-yl)ethylsulfanyl]-N-hydroxy-3-[(4-phenoxyphenyl)sulfonylamino]butanamide (CID 10301625) is 4-[2-(2,4-dioxopyrimidin-1-yl)ethylsulfanyl]-N-hydroxy-3-[(4-phenoxyphenyl)sulfonylamino]butanamide.
What is the SMILES notation for 4-[2-(2,4-dioxopyrimidin-1-yl)ethylsulfanyl]-N-hydroxy-3-[(4-phenoxyphenyl)sulfonylamino]butanamide?
The canonical SMILES for 4-[2-(2,4-dioxopyrimidin-1-yl)ethylsulfanyl]-N-hydroxy-3-[(4-phenoxyphenyl)sulfonylamino]butanamide is O=C(CC(CSCCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)NO.
What is the InChIKey of 4-[2-(2,4-dioxopyrimidin-1-yl)ethylsulfanyl]-N-hydroxy-3-[(4-phenoxyphenyl)sulfonylamino]butanamide?
The InChIKey is MDWXNWCTBVOQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O7S2/c27-20-10-11-26(22(29)23-20)12-13-34-15-16(14-21(28)24-30)25-35(31,32)19-8-6-18(7-9-19)33-17-4-2-1-3-5-17/h1-11,16,25,30H,12-15H2,(H,24,28)(H,23,27,29).
What are the key properties of 4-[2-(2,4-dioxopyrimidin-1-yl)ethylsulfanyl]-N-hydroxy-3-[(4-phenoxyphenyl)sulfonylamino]butanamide?
4-[2-(2,4-dioxopyrimidin-1-yl)ethylsulfanyl]-N-hydroxy-3-[(4-phenoxyphenyl)sulfonylamino]butanamide has a molecular weight of 520.59 g/mol, XLogP of 1.30, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dioxopyrimidin-1-yl)ethylsulfanyl]-N-hydroxy-3-[(4-phenoxyphenyl)sulfonylamino]butanamide is sourced from PubChem (CID 10301625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).