2-[(4-methoxyphenyl)methyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate

C14H23NO7S2 — CID 86656093

IUPAC2-[(4-methoxyphenyl)methyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate
SMILESCOc1ccc(CN(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc1
InChIInChI=1S/C14H23NO7S2/c1-20-14-6-4-13(5-7-14)12-15(8-10-21-23(2,16)17)9-11-22-24(3,18)19/h4-7H,8-12H2,1-3H3
InChIKeyRSFULRGQONILDU-UHFFFAOYSA-N
MW381.47 g/mol
LogP0.45
Rot. Bonds11

About 2-[(4-methoxyphenyl)methyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate

2-[(4-methoxyphenyl)methyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate (PubChem CID 86656093) has the molecular formula C14H23NO7S2 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate
PubChem CID86656093
Molecular FormulaC14H23NO7S2
Molecular Weight381.47 g/mol
Exact Mass381.09
IUPAC Name2-[(4-methoxyphenyl)methyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate
SMILESCOc1ccc(CN(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc1
InChIInChI=1S/C14H23NO7S2/c1-20-14-6-4-13(5-7-14)12-15(8-10-21-23(2,16)17)9-11-22-24(3,18)19/h4-7H,8-12H2,1-3H3
InChIKeyRSFULRGQONILDU-UHFFFAOYSA-N
XLogP0.45
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl(ethyl)amino]ethyl methanesulfonate
CID 87874420
N'-(2-aminoethyl)-N'-[(4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 62922412
N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548
N-ethyl-2-methoxy-N-[(4-methoxyphenyl)methyl]ethanamine
CID 51086801
N-butyl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 6422491
1-(4-methoxyphenyl)-N-methyl-N-(methylsulfonimidoyl)methanamine
CID 118673841
3-bromo-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417517
2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate
CID 11121773
2-[(4-methoxyphenyl)-methyl-(2-methylsulfonyloxyethyl)silyl]ethyl methanesulfonate
CID 102131047
N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 122609914
1-[[ethyl(sulfamoyl)amino]methyl]-4-methoxybenzene
CID 112686071
[(2R)-2,3-bis(4-methoxyphenyl)propyl] methanesulfonate
CID 129384796

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate?
The IUPAC name of 2-[(4-methoxyphenyl)methyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate (CID 86656093) is 2-[(4-methoxyphenyl)methyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate is COc1ccc(CN(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate?
The InChIKey is RSFULRGQONILDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO7S2/c1-20-14-6-4-13(5-7-14)12-15(8-10-21-23(2,16)17)9-11-22-24(3,18)19/h4-7H,8-12H2,1-3H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate?
2-[(4-methoxyphenyl)methyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate has a molecular weight of 381.47 g/mol, XLogP of 0.45, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate is sourced from PubChem (CID 86656093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).