[3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate

C19H31NO4S — CID 4574820

IUPAC[3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCCCCC(=O)N(Cc1cccc(OS(=O)(=O)CC)c1)CC(C)C
InChIInChI=1S/C19H31NO4S/c1-5-7-8-12-19(21)20(14-16(3)4)15-17-10-9-11-18(13-17)24-25(22,23)6-2/h9-11,13,16H,5-8,12,14-15H2,1-4H3
InChIKeyKFZHGSJZJJLFDM-UHFFFAOYSA-N
MW369.53 g/mol
LogP3.98
Rot. Bonds11

About [3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate

[3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 4574820) has the molecular formula C19H31NO4S and a molecular weight of 369.53 g/mol. Its IUPAC name is [3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID4574820
Molecular FormulaC19H31NO4S
Molecular Weight369.53 g/mol
Exact Mass369.20
IUPAC Name[3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCCCCC(=O)N(Cc1cccc(OS(=O)(=O)CC)c1)CC(C)C
InChIInChI=1S/C19H31NO4S/c1-5-7-8-12-19(21)20(14-16(3)4)15-17-10-9-11-18(13-17)24-25(22,23)6-2/h9-11,13,16H,5-8,12,14-15H2,1-4H3
InChIKeyKFZHGSJZJJLFDM-UHFFFAOYSA-N
XLogP3.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.98
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

[3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate
CID 4113115
[3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate
CID 4197526
[3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate
CID 98397331
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3361410
N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]octanamide
CID 42725504
[3-[[2,2-dimethylpropanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 42775950
[3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate
CID 42775973
[3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 4581489
[3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 5081603
[4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776013
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 4197524
[3-[[(3-methylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 42776091

Frequently Asked Questions

What is the IUPAC name of [3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate (CID 4574820) is [3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate is CCCCCC(=O)N(Cc1cccc(OS(=O)(=O)CC)c1)CC(C)C.
What is the InChIKey of [3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is KFZHGSJZJJLFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4S/c1-5-7-8-12-19(21)20(14-16(3)4)15-17-10-9-11-18(13-17)24-25(22,23)6-2/h9-11,13,16H,5-8,12,14-15H2,1-4H3.
What are the key properties of [3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate?
[3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 369.53 g/mol, XLogP of 3.98, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 4574820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).