[3-[[(3,5-dimethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate

C20H26N2O7S — CID 3611617

IUPAC[3-[[(3,5-dimethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
SMILESCOCCN(Cc1cccc(OS(C)(=O)=O)c1)C(=O)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C20H26N2O7S/c1-26-9-8-22(14-15-6-5-7-17(10-15)29-30(4,24)25)20(23)21-16-11-18(27-2)13-19(12-16)28-3/h5-7,10-13H,8-9,14H2,1-4H3,(H,21,23)
InChIKeyLSKMNDKMWQKTJH-UHFFFAOYSA-N
MW438.50 g/mol
LogP2.72
Rot. Bonds10

About [3-[[(3,5-dimethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate

[3-[[(3,5-dimethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 3611617) has the molecular formula C20H26N2O7S and a molecular weight of 438.50 g/mol. Its IUPAC name is [3-[[(3,5-dimethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[(3,5-dimethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
PubChem CID3611617
Molecular FormulaC20H26N2O7S
Molecular Weight438.50 g/mol
Exact Mass438.15
IUPAC Name[3-[[(3,5-dimethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
SMILESCOCCN(Cc1cccc(OS(C)(=O)=O)c1)C(=O)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C20H26N2O7S/c1-26-9-8-22(14-15-6-5-7-17(10-15)29-30(4,24)25)20(23)21-16-11-18(27-2)13-19(12-16)28-3/h5-7,10-13H,8-9,14H2,1-4H3,(H,21,23)
InChIKeyLSKMNDKMWQKTJH-UHFFFAOYSA-N
XLogP2.72
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4088813
[3-[[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
CID 5130568
[3-[[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 42775572
[3-[[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4589374
[3-[[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4592003
1,1-bis(2-methoxyethyl)-3-(3-methoxyphenyl)urea
CID 108869156
[4-[[butyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4653596
[3-[[2-methoxyethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] methanesulfonate
CID 42775459
[3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4181322
[3-[[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5110209
[3-[[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3535924
[4-[[(2,3-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]methyl]phenyl] methanesulfonate
CID 3432531

Frequently Asked Questions

What is the IUPAC name of [3-[[(3,5-dimethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[(3,5-dimethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate (CID 3611617) is [3-[[(3,5-dimethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[(3,5-dimethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[(3,5-dimethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate is COCCN(Cc1cccc(OS(C)(=O)=O)c1)C(=O)Nc1cc(OC)cc(OC)c1.
What is the InChIKey of [3-[[(3,5-dimethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is LSKMNDKMWQKTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O7S/c1-26-9-8-22(14-15-6-5-7-17(10-15)29-30(4,24)25)20(23)21-16-11-18(27-2)13-19(12-16)28-3/h5-7,10-13H,8-9,14H2,1-4H3,(H,21,23).
What are the key properties of [3-[[(3,5-dimethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate?
[3-[[(3,5-dimethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 438.50 g/mol, XLogP of 2.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3,5-dimethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3611617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).