(2R,4Z)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-morpholin-4-yliminopyrrolidine-2-carboxamide

C19H28N4O6S — CID 10527073

IUPAC(2R,4Z)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-morpholin-4-yliminopyrrolidine-2-carboxamide
SMILESCCCCOc1ccc(S(=O)(=O)N2C/C(=N\N3CCOCC3)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C19H28N4O6S/c1-2-3-10-29-16-4-6-17(7-5-16)30(26,27)23-14-15(13-18(23)19(24)21-25)20-22-8-11-28-12-9-22/h4-7,18,25H,2-3,8-14H2,1H3,(H,21,24)/b20-15-/t18-/m1/s1
InChIKeyKUDBVBLUURDAMX-CTBJKRMSSA-N
MW440.52 g/mol
LogP0.82
Rot. Bonds8

About (2R,4Z)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-morpholin-4-yliminopyrrolidine-2-carboxamide

(2R,4Z)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-morpholin-4-yliminopyrrolidine-2-carboxamide (PubChem CID 10527073) has the molecular formula C19H28N4O6S and a molecular weight of 440.52 g/mol. Its IUPAC name is (2R,4Z)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-morpholin-4-yliminopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4Z)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-morpholin-4-yliminopyrrolidine-2-carboxamide
PubChem CID10527073
Molecular FormulaC19H28N4O6S
Molecular Weight440.52 g/mol
Exact Mass440.17
IUPAC Name(2R,4Z)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-morpholin-4-yliminopyrrolidine-2-carboxamide
SMILESCCCCOc1ccc(S(=O)(=O)N2C/C(=N\N3CCOCC3)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C19H28N4O6S/c1-2-3-10-29-16-4-6-17(7-5-16)30(26,27)23-14-15(13-18(23)19(24)21-25)20-22-8-11-28-12-9-22/h4-7,18,25H,2-3,8-14H2,1H3,(H,21,24)/b20-15-/t18-/m1/s1
InChIKeyKUDBVBLUURDAMX-CTBJKRMSSA-N
XLogP0.82
TPSA120.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (2R,4Z)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-morpholin-4-yliminopyrrolidine-2-carboxamide?
The IUPAC name of (2R,4Z)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-morpholin-4-yliminopyrrolidine-2-carboxamide (CID 10527073) is (2R,4Z)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-morpholin-4-yliminopyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4Z)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-morpholin-4-yliminopyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4Z)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-morpholin-4-yliminopyrrolidine-2-carboxamide is CCCCOc1ccc(S(=O)(=O)N2C/C(=N\N3CCOCC3)C[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (2R,4Z)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-morpholin-4-yliminopyrrolidine-2-carboxamide?
The InChIKey is KUDBVBLUURDAMX-CTBJKRMSSA-N. The full InChI is InChI=1S/C19H28N4O6S/c1-2-3-10-29-16-4-6-17(7-5-16)30(26,27)23-14-15(13-18(23)19(24)21-25)20-22-8-11-28-12-9-22/h4-7,18,25H,2-3,8-14H2,1H3,(H,21,24)/b20-15-/t18-/m1/s1.
What are the key properties of (2R,4Z)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-morpholin-4-yliminopyrrolidine-2-carboxamide?
(2R,4Z)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-morpholin-4-yliminopyrrolidine-2-carboxamide has a molecular weight of 440.52 g/mol, XLogP of 0.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4Z)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-morpholin-4-yliminopyrrolidine-2-carboxamide is sourced from PubChem (CID 10527073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).