2-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-N-hydroxy-3-(4-methoxyphenyl)sulfonylpropanamide

C16H21N3O7S — CID 59957308

IUPAC2-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-N-hydroxy-3-(4-methoxyphenyl)sulfonylpropanamide
SMILESCOc1ccc(S(=O)(=O)CC(CN2C(=O)NC(C)(C)C2=O)C(=O)NO)cc1
InChIInChI=1S/C16H21N3O7S/c1-16(2)14(21)19(15(22)17-16)8-10(13(20)18-23)9-27(24,25)12-6-4-11(26-3)5-7-12/h4-7,10,23H,8-9H2,1-3H3,(H,17,22)(H,18,20)
InChIKeyKXQQYPHHZTXPDE-UHFFFAOYSA-N
MW399.43 g/mol
LogP-0.08
Rot. Bonds7

About 2-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-N-hydroxy-3-(4-methoxyphenyl)sulfonylpropanamide

2-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-N-hydroxy-3-(4-methoxyphenyl)sulfonylpropanamide (PubChem CID 59957308) has the molecular formula C16H21N3O7S and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-N-hydroxy-3-(4-methoxyphenyl)sulfonylpropanamide.

Molecular Properties

Compound Name2-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-N-hydroxy-3-(4-methoxyphenyl)sulfonylpropanamide
PubChem CID59957308
Molecular FormulaC16H21N3O7S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC Name2-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-N-hydroxy-3-(4-methoxyphenyl)sulfonylpropanamide
SMILESCOc1ccc(S(=O)(=O)CC(CN2C(=O)NC(C)(C)C2=O)C(=O)NO)cc1
InChIInChI=1S/C16H21N3O7S/c1-16(2)14(21)19(15(22)17-16)8-10(13(20)18-23)9-27(24,25)12-6-4-11(26-3)5-7-12/h4-7,10,23H,8-9H2,1-3H3,(H,17,22)(H,18,20)
InChIKeyKXQQYPHHZTXPDE-UHFFFAOYSA-N
XLogP-0.08
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-N-hydroxy-3-(4-methoxyphenyl)sulfonylpropanamide?
The IUPAC name of 2-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-N-hydroxy-3-(4-methoxyphenyl)sulfonylpropanamide (CID 59957308) is 2-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-N-hydroxy-3-(4-methoxyphenyl)sulfonylpropanamide.
What is the SMILES notation for 2-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-N-hydroxy-3-(4-methoxyphenyl)sulfonylpropanamide?
The canonical SMILES for 2-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-N-hydroxy-3-(4-methoxyphenyl)sulfonylpropanamide is COc1ccc(S(=O)(=O)CC(CN2C(=O)NC(C)(C)C2=O)C(=O)NO)cc1.
What is the InChIKey of 2-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-N-hydroxy-3-(4-methoxyphenyl)sulfonylpropanamide?
The InChIKey is KXQQYPHHZTXPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O7S/c1-16(2)14(21)19(15(22)17-16)8-10(13(20)18-23)9-27(24,25)12-6-4-11(26-3)5-7-12/h4-7,10,23H,8-9H2,1-3H3,(H,17,22)(H,18,20).
What are the key properties of 2-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-N-hydroxy-3-(4-methoxyphenyl)sulfonylpropanamide?
2-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-N-hydroxy-3-(4-methoxyphenyl)sulfonylpropanamide has a molecular weight of 399.43 g/mol, XLogP of -0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-N-hydroxy-3-(4-methoxyphenyl)sulfonylpropanamide is sourced from PubChem (CID 59957308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).