2-[2-methylsulfonyloxyethyl-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]ethyl]amino]ethyl methanesulfonate

C18H30N2O8S2 — CID 156597182

IUPAC2-[2-methylsulfonyloxyethyl-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]ethyl]amino]ethyl methanesulfonate
SMILESC[C@H](NC(=O)COCCN(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C18H30N2O8S2/c1-16(17-7-5-4-6-8-17)19-18(21)15-26-12-9-20(10-13-27-29(2,22)23)11-14-28-30(3,24)25/h4-8,16H,9-15H2,1-3H3,(H,19,21)/t16-/m0/s1
InChIKeyIKDJLCXKTZGHFR-INIZCTEOSA-N
MW466.58 g/mol
LogP0.13
Rot. Bonds15

About 2-[2-methylsulfonyloxyethyl-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]ethyl]amino]ethyl methanesulfonate

2-[2-methylsulfonyloxyethyl-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]ethyl]amino]ethyl methanesulfonate (PubChem CID 156597182) has the molecular formula C18H30N2O8S2 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[2-methylsulfonyloxyethyl-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]ethyl]amino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-methylsulfonyloxyethyl-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]ethyl]amino]ethyl methanesulfonate
PubChem CID156597182
Molecular FormulaC18H30N2O8S2
Molecular Weight466.58 g/mol
Exact Mass466.14
IUPAC Name2-[2-methylsulfonyloxyethyl-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]ethyl]amino]ethyl methanesulfonate
SMILESC[C@H](NC(=O)COCCN(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C18H30N2O8S2/c1-16(17-7-5-4-6-8-17)19-18(21)15-26-12-9-20(10-13-27-29(2,22)23)11-14-28-30(3,24)25/h4-8,16H,9-15H2,1-3H3,(H,19,21)/t16-/m0/s1
InChIKeyIKDJLCXKTZGHFR-INIZCTEOSA-N
XLogP0.13
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[2-methylsulfonyloxyethyl-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]ethyl]amino]ethyl methanesulfonate with MolForge

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Related Compounds

2-[2-oxo-2-(1-phenylethylamino)ethoxy]-N-(1-phenylethyl)acetamide
CID 85140182
2-methoxy-N-[(1S)-1-phenylethyl]acetamide
CID 835320
2-[methyl(methylsulfonyl)amino]-N-[(1S)-1-phenylethyl]acetamide
CID 30464380
2-[methylsulfonyl(propyl)amino]-N-(1-phenylethyl)acetamide
CID 113147480
3-(diethylamino)-N-(1-phenylethyl)propanamide
CID 109020107
2-(N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 40633950
N-[1-[3-(methanesulfonamido)phenyl]ethyl]-2-phenylmethoxyacetamide
CID 60512770
N-[(1R)-1-(4-methylphenyl)ethyl]-2-propoxyacetamide
CID 107941740
2-propoxy-N-[1-(3-sulfamoylphenyl)ethyl]acetamide
CID 51102309
2-amino-N-(1-phenylethyl)acetamide
CID 10631169
2-fluoro-N-(1-phenylethyl)acetamide
CID 10329953
N-[(1R)-1-phenylethyl]-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 7046108

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylsulfonyloxyethyl-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]ethyl]amino]ethyl methanesulfonate?
The IUPAC name of 2-[2-methylsulfonyloxyethyl-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]ethyl]amino]ethyl methanesulfonate (CID 156597182) is 2-[2-methylsulfonyloxyethyl-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]ethyl]amino]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-methylsulfonyloxyethyl-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]ethyl]amino]ethyl methanesulfonate?
The canonical SMILES for 2-[2-methylsulfonyloxyethyl-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]ethyl]amino]ethyl methanesulfonate is C[C@H](NC(=O)COCCN(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c1ccccc1.
What is the InChIKey of 2-[2-methylsulfonyloxyethyl-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]ethyl]amino]ethyl methanesulfonate?
The InChIKey is IKDJLCXKTZGHFR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H30N2O8S2/c1-16(17-7-5-4-6-8-17)19-18(21)15-26-12-9-20(10-13-27-29(2,22)23)11-14-28-30(3,24)25/h4-8,16H,9-15H2,1-3H3,(H,19,21)/t16-/m0/s1.
What are the key properties of 2-[2-methylsulfonyloxyethyl-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]ethyl]amino]ethyl methanesulfonate?
2-[2-methylsulfonyloxyethyl-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]ethyl]amino]ethyl methanesulfonate has a molecular weight of 466.58 g/mol, XLogP of 0.13, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylsulfonyloxyethyl-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]ethyl]amino]ethyl methanesulfonate is sourced from PubChem (CID 156597182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).