[2-methoxy-5-[[2-methoxyethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate

C23H25NO6S — CID 3310846

IUPAC[2-methoxy-5-[[2-methoxyethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
SMILESCOCCN(Cc1ccc(OC)c(OS(C)(=O)=O)c1)C(=O)c1cccc2ccccc12
InChIInChI=1S/C23H25NO6S/c1-28-14-13-24(23(25)20-10-6-8-18-7-4-5-9-19(18)20)16-17-11-12-21(29-2)22(15-17)30-31(3,26)27/h4-12,15H,13-14,16H2,1-3H3
InChIKeyZAOBXTIBAMMMBJ-UHFFFAOYSA-N
MW443.52 g/mol
LogP3.48
Rot. Bonds9

About [2-methoxy-5-[[2-methoxyethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate

[2-methoxy-5-[[2-methoxyethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 3310846) has the molecular formula C23H25NO6S and a molecular weight of 443.52 g/mol. Its IUPAC name is [2-methoxy-5-[[2-methoxyethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-methoxy-5-[[2-methoxyethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
PubChem CID3310846
Molecular FormulaC23H25NO6S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Name[2-methoxy-5-[[2-methoxyethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
SMILESCOCCN(Cc1ccc(OC)c(OS(C)(=O)=O)c1)C(=O)c1cccc2ccccc12
InChIInChI=1S/C23H25NO6S/c1-28-14-13-24(23(25)20-10-6-8-18-7-4-5-9-19(18)20)16-17-11-12-21(29-2)22(15-17)30-31(3,26)27/h4-12,15H,13-14,16H2,1-3H3
InChIKeyZAOBXTIBAMMMBJ-UHFFFAOYSA-N
XLogP3.48
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-5-[[2-methoxyethyl(naphthalene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 3956678
[5-[[(3,5-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4543503
[5-[[3-chloropropanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 42776954
[2-methoxy-5-[[2-methoxyethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 4221810
[2-methoxy-5-[[2-methoxyethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3493984
[5-[[decanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 5002481
[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4983938
[2-methoxy-5-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 3634555
[3-[[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 42775572
[4-[[(4-fluorophenyl)methyl-(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 4214395
[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42775414
[5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 5010094

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[2-methoxyethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [2-methoxy-5-[[2-methoxyethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate (CID 3310846) is [2-methoxy-5-[[2-methoxyethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-methoxy-5-[[2-methoxyethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [2-methoxy-5-[[2-methoxyethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate is COCCN(Cc1ccc(OC)c(OS(C)(=O)=O)c1)C(=O)c1cccc2ccccc12.
What is the InChIKey of [2-methoxy-5-[[2-methoxyethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is ZAOBXTIBAMMMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6S/c1-28-14-13-24(23(25)20-10-6-8-18-7-4-5-9-19(18)20)16-17-11-12-21(29-2)22(15-17)30-31(3,26)27/h4-12,15H,13-14,16H2,1-3H3.
What are the key properties of [2-methoxy-5-[[2-methoxyethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate?
[2-methoxy-5-[[2-methoxyethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 443.52 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[2-methoxyethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3310846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).