[1-[(4-methylphenyl)sulfonyl-octylamino]-2-oxo-2-(phenylmethoxyamino)ethyl] 2-[(4-methylphenyl)sulfonyl-octylamino]acetate

C41H59N3O8S2 — CID 57211404

IUPAC[1-[(4-methylphenyl)sulfonyl-octylamino]-2-oxo-2-(phenylmethoxyamino)ethyl] 2-[(4-methylphenyl)sulfonyl-octylamino]acetate
SMILESCCCCCCCCN(CC(=O)OC(C(=O)NOCc1ccccc1)N(CCCCCCCC)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C41H59N3O8S2/c1-5-7-9-11-13-18-30-43(53(47,48)37-26-22-34(3)23-27-37)32-39(45)52-41(40(46)42-51-33-36-20-16-15-17-21-36)44(31-19-14-12-10-8-6-2)54(49,50)38-28-24-35(4)25-29-38/h15-17,20-29,41H,5-14,18-19,30-33H2,1-4H3,(H,42,46)
InChIKeyHCYPZPZWCWWVMA-UHFFFAOYSA-N
MW786.07 g/mol
LogP7.82
Rot. Bonds26

About [1-[(4-methylphenyl)sulfonyl-octylamino]-2-oxo-2-(phenylmethoxyamino)ethyl] 2-[(4-methylphenyl)sulfonyl-octylamino]acetate

[1-[(4-methylphenyl)sulfonyl-octylamino]-2-oxo-2-(phenylmethoxyamino)ethyl] 2-[(4-methylphenyl)sulfonyl-octylamino]acetate (PubChem CID 57211404) has the molecular formula C41H59N3O8S2 and a molecular weight of 786.07 g/mol. Its IUPAC name is [1-[(4-methylphenyl)sulfonyl-octylamino]-2-oxo-2-(phenylmethoxyamino)ethyl] 2-[(4-methylphenyl)sulfonyl-octylamino]acetate.

Molecular Properties

Compound Name[1-[(4-methylphenyl)sulfonyl-octylamino]-2-oxo-2-(phenylmethoxyamino)ethyl] 2-[(4-methylphenyl)sulfonyl-octylamino]acetate
PubChem CID57211404
Molecular FormulaC41H59N3O8S2
Molecular Weight786.07 g/mol
Exact Mass785.37
IUPAC Name[1-[(4-methylphenyl)sulfonyl-octylamino]-2-oxo-2-(phenylmethoxyamino)ethyl] 2-[(4-methylphenyl)sulfonyl-octylamino]acetate
SMILESCCCCCCCCN(CC(=O)OC(C(=O)NOCc1ccccc1)N(CCCCCCCC)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C41H59N3O8S2/c1-5-7-9-11-13-18-30-43(53(47,48)37-26-22-34(3)23-27-37)32-39(45)52-41(40(46)42-51-33-36-20-16-15-17-21-36)44(31-19-14-12-10-8-6-2)54(49,50)38-28-24-35(4)25-29-38/h15-17,20-29,41H,5-14,18-19,30-33H2,1-4H3,(H,42,46)
InChIKeyHCYPZPZWCWWVMA-UHFFFAOYSA-N
XLogP7.82
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.07
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-[(4-methylphenyl)sulfonyl-octylamino]-2-oxo-2-(phenylmethoxyamino)ethyl] 2-[(4-methylphenyl)sulfonyl-octylamino]acetate with MolForge

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Related Compounds

ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
CID 131719040
2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide
CID 58358964
tert-butyl 2-[[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-(4-phenylphenyl)sulfonylamino]acetate
CID 25178571
N-(7-heptoxyheptyl)-4-methyl-N-tetradecylbenzenesulfonamide
CID 171730221
tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate
CID 25180862
2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid
CID 71676651
2-(phenylmethoxycarbamoyl)heptanoic acid
CID 87592184
[4-(1-aminoethenyl)phenyl]methyl N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59979785
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-butylacetamide
CID 126067032
benzyl N-[1-(4-methylphenyl)sulfonylpentyl]carbamate
CID 14949492
ethyl 2-[(4-methoxyphenyl)sulfonyl-(3-phenylpropyl)amino]acetate
CID 10834308
N-hydroxy-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 59105580

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methylphenyl)sulfonyl-octylamino]-2-oxo-2-(phenylmethoxyamino)ethyl] 2-[(4-methylphenyl)sulfonyl-octylamino]acetate?
The IUPAC name of [1-[(4-methylphenyl)sulfonyl-octylamino]-2-oxo-2-(phenylmethoxyamino)ethyl] 2-[(4-methylphenyl)sulfonyl-octylamino]acetate (CID 57211404) is [1-[(4-methylphenyl)sulfonyl-octylamino]-2-oxo-2-(phenylmethoxyamino)ethyl] 2-[(4-methylphenyl)sulfonyl-octylamino]acetate.
What is the SMILES notation for [1-[(4-methylphenyl)sulfonyl-octylamino]-2-oxo-2-(phenylmethoxyamino)ethyl] 2-[(4-methylphenyl)sulfonyl-octylamino]acetate?
The canonical SMILES for [1-[(4-methylphenyl)sulfonyl-octylamino]-2-oxo-2-(phenylmethoxyamino)ethyl] 2-[(4-methylphenyl)sulfonyl-octylamino]acetate is CCCCCCCCN(CC(=O)OC(C(=O)NOCc1ccccc1)N(CCCCCCCC)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [1-[(4-methylphenyl)sulfonyl-octylamino]-2-oxo-2-(phenylmethoxyamino)ethyl] 2-[(4-methylphenyl)sulfonyl-octylamino]acetate?
The InChIKey is HCYPZPZWCWWVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H59N3O8S2/c1-5-7-9-11-13-18-30-43(53(47,48)37-26-22-34(3)23-27-37)32-39(45)52-41(40(46)42-51-33-36-20-16-15-17-21-36)44(31-19-14-12-10-8-6-2)54(49,50)38-28-24-35(4)25-29-38/h15-17,20-29,41H,5-14,18-19,30-33H2,1-4H3,(H,42,46).
What are the key properties of [1-[(4-methylphenyl)sulfonyl-octylamino]-2-oxo-2-(phenylmethoxyamino)ethyl] 2-[(4-methylphenyl)sulfonyl-octylamino]acetate?
[1-[(4-methylphenyl)sulfonyl-octylamino]-2-oxo-2-(phenylmethoxyamino)ethyl] 2-[(4-methylphenyl)sulfonyl-octylamino]acetate has a molecular weight of 786.07 g/mol, XLogP of 7.82, 26 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methylphenyl)sulfonyl-octylamino]-2-oxo-2-(phenylmethoxyamino)ethyl] 2-[(4-methylphenyl)sulfonyl-octylamino]acetate is sourced from PubChem (CID 57211404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).