(4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide

C26H26N4O7S — CID 10165708

IUPAC(4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCO/N=C1\CC(C(=O)NCC(O)c2ccc([N+](=O)[O-])cc2)N(S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C26H26N4O7S/c1-37-28-21-15-24(26(32)27-16-25(31)20-7-11-22(12-8-20)30(33)34)29(17-21)38(35,36)23-13-9-19(10-14-23)18-5-3-2-4-6-18/h2-14,24-25,31H,15-17H2,1H3,(H,27,32)/b28-21+
InChIKeyQIDARADRWBGLRJ-SGWCAAJKSA-N
MW538.58 g/mol
LogP2.88
Rot. Bonds9

About (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide

(4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 10165708) has the molecular formula C26H26N4O7S and a molecular weight of 538.58 g/mol. Its IUPAC name is (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID10165708
Molecular FormulaC26H26N4O7S
Molecular Weight538.58 g/mol
Exact Mass538.15
IUPAC Name(4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCO/N=C1\CC(C(=O)NCC(O)c2ccc([N+](=O)[O-])cc2)N(S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C26H26N4O7S/c1-37-28-21-15-24(26(32)27-16-25(31)20-7-11-22(12-8-20)30(33)34)29(17-21)38(35,36)23-13-9-19(10-14-23)18-5-3-2-4-6-18/h2-14,24-25,31H,15-17H2,1H3,(H,27,32)/b28-21+
InChIKeyQIDARADRWBGLRJ-SGWCAAJKSA-N
XLogP2.88
TPSA151.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide
CID 10141901
(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 10161505
(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide
CID 10139308
(2S)-N-[(2R)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 131725575
N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide
CID 139969943
1-[4-(3-cyano-2-methylphenyl)benzoyl]-N-(2-hydroxy-2-phenylethyl)-4-methoxyiminopyrrolidine-2-carboxamide
CID 178063729
(2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide
CID 102025765
(2S,4Z)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-(4-pyridin-2-ylbenzoyl)pyrrolidine-2-carboxamide
CID 87753023
(2S,4Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-methoxyimino-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 10164145
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropanecarboxamide
CID 94052165
(2S)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[2-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 131725670
2-[[(3S)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
CID 20793991

Frequently Asked Questions

What is the IUPAC name of (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 10165708) is (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide is CO/N=C1\CC(C(=O)NCC(O)c2ccc([N+](=O)[O-])cc2)N(S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is QIDARADRWBGLRJ-SGWCAAJKSA-N. The full InChI is InChI=1S/C26H26N4O7S/c1-37-28-21-15-24(26(32)27-16-25(31)20-7-11-22(12-8-20)30(33)34)29(17-21)38(35,36)23-13-9-19(10-14-23)18-5-3-2-4-6-18/h2-14,24-25,31H,15-17H2,1H3,(H,27,32)/b28-21+.
What are the key properties of (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide?
(4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 538.58 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 10165708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).