[3-[[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]methyl]phenyl] methanesulfonate

C22H24N2O5S — CID 42775572

IUPAC[3-[[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]methyl]phenyl] methanesulfonate
SMILESCOCCN(Cc1cccc(OS(C)(=O)=O)c1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C22H24N2O5S/c1-28-14-13-24(16-17-7-5-10-19(15-17)29-30(2,26)27)22(25)23-21-12-6-9-18-8-3-4-11-20(18)21/h3-12,15H,13-14,16H2,1-2H3,(H,23,25)
InChIKeyWDKKXFURNMFGBY-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.86
Rot. Bonds8

About [3-[[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]methyl]phenyl] methanesulfonate

[3-[[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 42775572) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is [3-[[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]methyl]phenyl] methanesulfonate
PubChem CID42775572
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name[3-[[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]methyl]phenyl] methanesulfonate
SMILESCOCCN(Cc1cccc(OS(C)(=O)=O)c1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C22H24N2O5S/c1-28-14-13-24(16-17-7-5-10-19(15-17)29-30(2,26)27)22(25)23-21-12-6-9-18-8-3-4-11-20(18)21/h3-12,15H,13-14,16H2,1-2H3,(H,23,25)
InChIKeyWDKKXFURNMFGBY-UHFFFAOYSA-N
XLogP3.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[(3,5-dimethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
CID 3611617
[3-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 4229802
[3-[[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
CID 5130568
[4-[[(2,3-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]methyl]phenyl] methanesulfonate
CID 3432531
1-(2-methoxyethyl)-3-naphthalen-1-yl-1-propylurea
CID 3823639
[3-[[(2-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4172143
[3-[[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4589374
[3-[[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4592003
[2-methoxy-5-[[2-methoxyethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3493984
[3-[[2-methoxyethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] methanesulfonate
CID 42775459
[3-[[(2,3-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775543

Frequently Asked Questions

What is the IUPAC name of [3-[[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]methyl]phenyl] methanesulfonate (CID 42775572) is [3-[[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]methyl]phenyl] methanesulfonate is COCCN(Cc1cccc(OS(C)(=O)=O)c1)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of [3-[[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is WDKKXFURNMFGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-28-14-13-24(16-17-7-5-10-19(15-17)29-30(2,26)27)22(25)23-21-12-6-9-18-8-3-4-11-20(18)21/h3-12,15H,13-14,16H2,1-2H3,(H,23,25).
What are the key properties of [3-[[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]methyl]phenyl] methanesulfonate?
[3-[[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 428.51 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 42775572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).