[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate

C14H21NO5S — CID 42776024

IUPAC[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate
SMILESCCC(=O)N(CCOC)Cc1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C14H21NO5S/c1-4-14(16)15(9-10-19-2)11-12-5-7-13(8-6-12)20-21(3,17)18/h5-8H,4,9-11H2,1-3H3
InChIKeyHHCPAQIDEXPEFT-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.41
Rot. Bonds8

About [4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate

[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 42776024) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is [4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate
PubChem CID42776024
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate
SMILESCCC(=O)N(CCOC)Cc1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C14H21NO5S/c1-4-14(16)15(9-10-19-2)11-12-5-7-13(8-6-12)20-21(3,17)18/h5-8H,4,9-11H2,1-3H3
InChIKeyHHCPAQIDEXPEFT-UHFFFAOYSA-N
XLogP1.41
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 3683870
[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4642457
[4-[[2-methoxyethyl-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl] methanesulfonate
CID 93110717
[4-[[[3,5-bis(trifluoromethyl)benzoyl]-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
CID 3543741
[4-[[3-methylbutanoyl(3-methylbutyl)amino]methyl]phenyl] methanesulfonate
CID 5133124
[2-methoxy-5-[[2-methoxyethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 4221810
[4-[[tert-butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4545868
[4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4239614
[4-[[(2,3-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]methyl]phenyl] methanesulfonate
CID 3432531
[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate
CID 3602484
[5-[[decanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 5002481
[5-[[3-chloropropanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 42776954

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate (CID 42776024) is [4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate is CCC(=O)N(CCOC)Cc1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of [4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is HHCPAQIDEXPEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-4-14(16)15(9-10-19-2)11-12-5-7-13(8-6-12)20-21(3,17)18/h5-8H,4,9-11H2,1-3H3.
What are the key properties of [4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate?
[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 315.39 g/mol, XLogP of 1.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 42776024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).