[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate

C23H31NO4S — CID 3602484

IUPAC[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate
SMILESCCCCCCCC(=O)N(Cc1ccccc1)Cc1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C23H31NO4S/c1-3-4-5-6-10-13-23(25)24(18-20-11-8-7-9-12-20)19-21-14-16-22(17-15-21)28-29(2,26)27/h7-9,11-12,14-17H,3-6,10,13,18-19H2,1-2H3
InChIKeyPJHUWKRYWDYDHT-UHFFFAOYSA-N
MW417.57 g/mol
LogP4.91
Rot. Bonds12

About [4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate

[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 3602484) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is [4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate
PubChem CID3602484
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Name[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate
SMILESCCCCCCCC(=O)N(Cc1ccccc1)Cc1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C23H31NO4S/c1-3-4-5-6-10-13-23(25)24(18-20-11-8-7-9-12-20)19-21-14-16-22(17-15-21)28-29(2,26)27/h7-9,11-12,14-17H,3-6,10,13,18-19H2,1-2H3
InChIKeyPJHUWKRYWDYDHT-UHFFFAOYSA-N
XLogP4.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776013
[4-[[(4-fluorophenyl)methyl-octanoylamino]methyl]phenyl] ethanesulfonate
CID 46110972
[4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7414570
[4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate
CID 7350069
[4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7237988
[4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 42776962
[4-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4264061
[4-[[butyl-(2-phenylsulfanylacetyl)amino]methyl]phenyl] methanesulfonate
CID 3479508
[4-[[benzyl-[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl] methanesulfonate
CID 4527269
[4-[[butyl(2-phenylbutanoyl)amino]methyl]phenyl] methanesulfonate
CID 4276600
[4-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3909217
[4-[[(4-hexylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4245616

Frequently Asked Questions

What is the IUPAC name of [4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate (CID 3602484) is [4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate is CCCCCCCC(=O)N(Cc1ccccc1)Cc1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of [4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is PJHUWKRYWDYDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-3-4-5-6-10-13-23(25)24(18-20-11-8-7-9-12-20)19-21-14-16-22(17-15-21)28-29(2,26)27/h7-9,11-12,14-17H,3-6,10,13,18-19H2,1-2H3.
What are the key properties of [4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate?
[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 417.57 g/mol, XLogP of 4.91, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3602484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).