(2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-hydroxypyrrolidine-2-carboxamide

C20H28N4O7S — CID 10504472

IUPAC(2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-hydroxypyrrolidine-2-carboxamide
SMILESCCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)NC(C)(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C20H28N4O7S/c1-4-5-10-31-14-6-8-15(9-7-14)32(29,30)23-12-13(11-16(23)17(25)22-28)24-18(26)20(2,3)21-19(24)27/h6-9,13,16,28H,4-5,10-12H2,1-3H3,(H,21,27)(H,22,25)/t13-,16+/m0/s1
InChIKeyQGTWMCXPSZIGIN-XJKSGUPXSA-N
MW468.53 g/mol
LogP0.83
Rot. Bonds8

About (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-hydroxypyrrolidine-2-carboxamide

(2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-hydroxypyrrolidine-2-carboxamide (PubChem CID 10504472) has the molecular formula C20H28N4O7S and a molecular weight of 468.53 g/mol. Its IUPAC name is (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-hydroxypyrrolidine-2-carboxamide
PubChem CID10504472
Molecular FormulaC20H28N4O7S
Molecular Weight468.53 g/mol
Exact Mass468.17
IUPAC Name(2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-hydroxypyrrolidine-2-carboxamide
SMILESCCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)NC(C)(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C20H28N4O7S/c1-4-5-10-31-14-6-8-15(9-7-14)32(29,30)23-12-13(11-16(23)17(25)22-28)24-18(26)20(2,3)21-19(24)27/h6-9,13,16,28H,4-5,10-12H2,1-3H3,(H,21,27)(H,22,25)/t13-,16+/m0/s1
InChIKeyQGTWMCXPSZIGIN-XJKSGUPXSA-N
XLogP0.83
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

(1n)-4-N-Butoxyphenylsulfonyl-(2r)-N-Hydroxycarboxamido-(4s)-Methanesulfonylamino-Pyrrolidine
CID 5287415
4-(Methanesulfonyl-propyl-amino)-1-(4-methoxy-benzenesulfonyl)-pyrrolidine-2-carboxylic acid hydroxyamide
CID 11797154
N-Hydroxy 1N(4-methoxyphenyl)sulfonyl-4-(Z,E-N-methoxyimino)pyrrolidine-2R-carboxamide
CID 445010
4-Morpholin-4-yl-1-(4-propoxy-benzenesulfonyl)-pyrrolidine-2-carboxylic acid hydroxyamide
CID 10047373
1-(4-Butoxy-benzenesulfonyl)-4-morpholin-4-yl-pyrrolidine-2-carboxylic acid hydroxyamide
CID 10320328
(4R)-1-tert-butyl-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-6-oxo-1,3-diazinane-4-carboxamide
CID 10362663
1-(4-Butoxy-benzenesulfonyl)-4-(2-hydroxy-propionylamino)-pyrrolidine-2-carboxylic acid hydroxyamide
CID 10502708
(R)-1-(4-Butoxy-benzenesulfonyl)-4-methylene-pyrrolidine-2-carboxylic acid hydroxyamide
CID 10522080
(2R,4Z)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(2-methylpropoxyimino)pyrrolidine-2-carboxamide
CID 10526509
4-Piperidin-1-yl-1-(4-propoxy-benzenesulfonyl)-pyrrolidine-2-carboxylic acid hydroxyamide
CID 10549577
(2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)pyrrolidine-2-carboxamide
CID 10549612
(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(4-methylsulfanyl-2,5-dioxoimidazolidin-1-yl)pyrrolidine-2-carboxamide
CID 10552952

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-hydroxypyrrolidine-2-carboxamide (CID 10504472) is (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-hydroxypyrrolidine-2-carboxamide is CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)NC(C)(C)C3=O)C[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-hydroxypyrrolidine-2-carboxamide?
The InChIKey is QGTWMCXPSZIGIN-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H28N4O7S/c1-4-5-10-31-14-6-8-15(9-7-14)32(29,30)23-12-13(11-16(23)17(25)22-28)24-18(26)20(2,3)21-19(24)27/h6-9,13,16,28H,4-5,10-12H2,1-3H3,(H,21,27)(H,22,25)/t13-,16+/m0/s1.
What are the key properties of (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-hydroxypyrrolidine-2-carboxamide?
(2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-hydroxypyrrolidine-2-carboxamide has a molecular weight of 468.53 g/mol, XLogP of 0.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 10504472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).