N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide

C26H33N3O5S — CID 139969846

IUPACN-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide
SMILESCON=C1C[C@@H](CC(=O)N[C@@H]2CCCC[C@H]2CO)N(S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C26H33N3O5S/c1-34-28-22-15-23(16-26(31)27-25-10-6-5-9-21(25)18-30)29(17-22)35(32,33)24-13-11-20(12-14-24)19-7-3-2-4-8-19/h2-4,7-8,11-14,21,23,25,30H,5-6,9-10,15-18H2,1H3,(H,27,31)/t21-,23-,25+/m0/s1
InChIKeyYHLZKEWJWQOVOV-UMXIMWEHSA-N
MW499.63 g/mol
LogP3.18
Rot. Bonds8

About N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide

N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide (PubChem CID 139969846) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide
PubChem CID139969846
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC NameN-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide
SMILESCON=C1C[C@@H](CC(=O)N[C@@H]2CCCC[C@H]2CO)N(S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C26H33N3O5S/c1-34-28-22-15-23(16-26(31)27-25-10-6-5-9-21(25)18-30)29(17-22)35(32,33)24-13-11-20(12-14-24)19-7-3-2-4-8-19/h2-4,7-8,11-14,21,23,25,30H,5-6,9-10,15-18H2,1H3,(H,27,31)/t21-,23-,25+/m0/s1
InChIKeyYHLZKEWJWQOVOV-UMXIMWEHSA-N
XLogP3.18
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide
CID 139969943
2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
CID 140538982
(1R,2S,3R,4S)-3-[[2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 139969921
[(2S,4Z)-2-(2-hydroxyethyl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58585499
2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 139969973
N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2-(4-phenylphenyl)acetamide
CID 91763160
(4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 10165708
1-(4-phenylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 23381612
[(2S,4Z)-2-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58585497
N-[2-(hydroxymethyl)cyclohexyl]-2-(3-methoxyphenyl)acetamide
CID 103798501
N-(2-amino-2-oxoethyl)-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide
CID 139969950
(2S)-2-(methoxymethyl)-1-(4-phenylphenyl)sulfonylpyrrolidine
CID 74224270

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide?
The IUPAC name of N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide (CID 139969846) is N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide.
What is the SMILES notation for N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide?
The canonical SMILES for N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide is CON=C1C[C@@H](CC(=O)N[C@@H]2CCCC[C@H]2CO)N(S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide?
The InChIKey is YHLZKEWJWQOVOV-UMXIMWEHSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-34-28-22-15-23(16-26(31)27-25-10-6-5-9-21(25)18-30)29(17-22)35(32,33)24-13-11-20(12-14-24)19-7-3-2-4-8-19/h2-4,7-8,11-14,21,23,25,30H,5-6,9-10,15-18H2,1H3,(H,27,31)/t21-,23-,25+/m0/s1.
What are the key properties of N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide?
N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide has a molecular weight of 499.63 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide is sourced from PubChem (CID 139969846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).