[2-methoxy-5-[[2-methoxyethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl] methanesulfonate

C19H25NO8S2 — CID 3425257

IUPAC[2-methoxy-5-[[2-methoxyethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl] methanesulfonate
SMILESCOCCN(Cc1ccc(OC)c(OS(C)(=O)=O)c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H25NO8S2/c1-25-12-11-20(30(23,24)17-8-6-16(26-2)7-9-17)14-15-5-10-18(27-3)19(13-15)28-29(4,21)22/h5-10,13H,11-12,14H2,1-4H3
InChIKeyKNCNXEULKFJFBD-UHFFFAOYSA-N
MW459.54 g/mol
LogP1.88
Rot. Bonds11

About [2-methoxy-5-[[2-methoxyethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl] methanesulfonate

[2-methoxy-5-[[2-methoxyethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl] methanesulfonate (PubChem CID 3425257) has the molecular formula C19H25NO8S2 and a molecular weight of 459.54 g/mol. Its IUPAC name is [2-methoxy-5-[[2-methoxyethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-methoxy-5-[[2-methoxyethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl] methanesulfonate
PubChem CID3425257
Molecular FormulaC19H25NO8S2
Molecular Weight459.54 g/mol
Exact Mass459.10
IUPAC Name[2-methoxy-5-[[2-methoxyethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl] methanesulfonate
SMILESCOCCN(Cc1ccc(OC)c(OS(C)(=O)=O)c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H25NO8S2/c1-25-12-11-20(30(23,24)17-8-6-16(26-2)7-9-17)14-15-5-10-18(27-3)19(13-15)28-29(4,21)22/h5-10,13H,11-12,14H2,1-4H3
InChIKeyKNCNXEULKFJFBD-UHFFFAOYSA-N
XLogP1.88
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-methoxy-5-[[2-methoxyethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl] methanesulfonate with MolForge

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Related Compounds

[5-[[(3,5-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4543503
[2-methoxy-5-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135356
N-[(3,4-dimethoxyphenyl)methyl]-N,4-diethylbenzenesulfonamide
CID 8801363
[5-[[3-chloropropanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 42776954
N-[(3,4-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 1176690
[2-methoxy-5-[[2-methoxyethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135412
[2-methoxy-5-[[2-methoxyethyl(naphthalene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 3956678
4-methoxy-N-(2-methoxyethyl)-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 3552331
[4-[[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4242326
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide
CID 8801231
[4-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4210374
[5-[[benzenesulfonyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3425260

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[2-methoxyethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl] methanesulfonate?
The IUPAC name of [2-methoxy-5-[[2-methoxyethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl] methanesulfonate (CID 3425257) is [2-methoxy-5-[[2-methoxyethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-methoxy-5-[[2-methoxyethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [2-methoxy-5-[[2-methoxyethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl] methanesulfonate is COCCN(Cc1ccc(OC)c(OS(C)(=O)=O)c1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of [2-methoxy-5-[[2-methoxyethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl] methanesulfonate?
The InChIKey is KNCNXEULKFJFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO8S2/c1-25-12-11-20(30(23,24)17-8-6-16(26-2)7-9-17)14-15-5-10-18(27-3)19(13-15)28-29(4,21)22/h5-10,13H,11-12,14H2,1-4H3.
What are the key properties of [2-methoxy-5-[[2-methoxyethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl] methanesulfonate?
[2-methoxy-5-[[2-methoxyethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl] methanesulfonate has a molecular weight of 459.54 g/mol, XLogP of 1.88, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[2-methoxyethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3425257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).