(2R,4Z)-1-(4-butoxyphenyl)sulfonyl-4-ethoxyimino-N-hydroxypyrrolidine-2-carboxamide

C17H25N3O6S — CID 10692307

IUPAC(2R,4Z)-1-(4-butoxyphenyl)sulfonyl-4-ethoxyimino-N-hydroxypyrrolidine-2-carboxamide
SMILESCCCCOc1ccc(S(=O)(=O)N2C/C(=N\OCC)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C17H25N3O6S/c1-3-5-10-25-14-6-8-15(9-7-14)27(23,24)20-12-13(19-26-4-2)11-16(20)17(21)18-22/h6-9,16,22H,3-5,10-12H2,1-2H3,(H,18,21)/b19-13-/t16-/m1/s1
InChIKeyXJMLKUIRAXOATH-YZYPPFLQSA-N
MW399.47 g/mol
LogP1.53
Rot. Bonds9

About (2R,4Z)-1-(4-butoxyphenyl)sulfonyl-4-ethoxyimino-N-hydroxypyrrolidine-2-carboxamide

(2R,4Z)-1-(4-butoxyphenyl)sulfonyl-4-ethoxyimino-N-hydroxypyrrolidine-2-carboxamide (PubChem CID 10692307) has the molecular formula C17H25N3O6S and a molecular weight of 399.47 g/mol. Its IUPAC name is (2R,4Z)-1-(4-butoxyphenyl)sulfonyl-4-ethoxyimino-N-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4Z)-1-(4-butoxyphenyl)sulfonyl-4-ethoxyimino-N-hydroxypyrrolidine-2-carboxamide
PubChem CID10692307
Molecular FormulaC17H25N3O6S
Molecular Weight399.47 g/mol
Exact Mass399.15
IUPAC Name(2R,4Z)-1-(4-butoxyphenyl)sulfonyl-4-ethoxyimino-N-hydroxypyrrolidine-2-carboxamide
SMILESCCCCOc1ccc(S(=O)(=O)N2C/C(=N\OCC)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C17H25N3O6S/c1-3-5-10-25-14-6-8-15(9-7-14)27(23,24)20-12-13(19-26-4-2)11-16(20)17(21)18-22/h6-9,16,22H,3-5,10-12H2,1-2H3,(H,18,21)/b19-13-/t16-/m1/s1
InChIKeyXJMLKUIRAXOATH-YZYPPFLQSA-N
XLogP1.53
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-[[7-(hydroxycarbamoyl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]sulfonyl]phenoxy]butanoate
CID 85306354
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CID 10550994
2-(4-butoxyphenyl)sulfonyl-N-hydroxy-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxamide
CID 73065415
(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]pyrrolidine-2-carboxamide
CID 10837557
1-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide
CID 54039969
(3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11784077
4-butyl-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-5-oxopiperazine-2-carboxamide
CID 10200090
N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4229
(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10761128
(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(5-hydroxy-2-oxo-3-propylimidazol-1-yl)pyrrolidine-2-carboxamide
CID 91931489
(1S,3R)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89372918
(2R,4S)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-hydroxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 10742072

Frequently Asked Questions

What is the IUPAC name of (2R,4Z)-1-(4-butoxyphenyl)sulfonyl-4-ethoxyimino-N-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2R,4Z)-1-(4-butoxyphenyl)sulfonyl-4-ethoxyimino-N-hydroxypyrrolidine-2-carboxamide (CID 10692307) is (2R,4Z)-1-(4-butoxyphenyl)sulfonyl-4-ethoxyimino-N-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4Z)-1-(4-butoxyphenyl)sulfonyl-4-ethoxyimino-N-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4Z)-1-(4-butoxyphenyl)sulfonyl-4-ethoxyimino-N-hydroxypyrrolidine-2-carboxamide is CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OCC)C[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (2R,4Z)-1-(4-butoxyphenyl)sulfonyl-4-ethoxyimino-N-hydroxypyrrolidine-2-carboxamide?
The InChIKey is XJMLKUIRAXOATH-YZYPPFLQSA-N. The full InChI is InChI=1S/C17H25N3O6S/c1-3-5-10-25-14-6-8-15(9-7-14)27(23,24)20-12-13(19-26-4-2)11-16(20)17(21)18-22/h6-9,16,22H,3-5,10-12H2,1-2H3,(H,18,21)/b19-13-/t16-/m1/s1.
What are the key properties of (2R,4Z)-1-(4-butoxyphenyl)sulfonyl-4-ethoxyimino-N-hydroxypyrrolidine-2-carboxamide?
(2R,4Z)-1-(4-butoxyphenyl)sulfonyl-4-ethoxyimino-N-hydroxypyrrolidine-2-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 1.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4Z)-1-(4-butoxyphenyl)sulfonyl-4-ethoxyimino-N-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 10692307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).