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

C21H35NO4S — CID 4113115

IUPAC[3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCCCCCCC(=O)N(Cc1cccc(OS(=O)(=O)CC)c1)CC(C)C
InChIInChI=1S/C21H35NO4S/c1-5-7-8-9-10-14-21(23)22(16-18(3)4)17-19-12-11-13-20(15-19)26-27(24,25)6-2/h11-13,15,18H,5-10,14,16-17H2,1-4H3
InChIKeyDVXHJTWQMSIGTR-UHFFFAOYSA-N
MW397.58 g/mol
LogP4.76
Rot. Bonds13

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

[3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 4113115) has the molecular formula C21H35NO4S and a molecular weight of 397.58 g/mol. Its IUPAC name is [3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID4113115
Molecular FormulaC21H35NO4S
Molecular Weight397.58 g/mol
Exact Mass397.23
IUPAC Name[3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCCCCCCC(=O)N(Cc1cccc(OS(=O)(=O)CC)c1)CC(C)C
InChIInChI=1S/C21H35NO4S/c1-5-7-8-9-10-14-21(23)22(16-18(3)4)17-19-12-11-13-20(15-19)26-27(24,25)6-2/h11-13,15,18H,5-10,14,16-17H2,1-4H3
InChIKeyDVXHJTWQMSIGTR-UHFFFAOYSA-N
XLogP4.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.58
LogP ≤ 54.76
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-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 4574820
[3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate
CID 98397331
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3361410
[3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate
CID 4197526
N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]octanamide
CID 42725504
[3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate
CID 42775973
[3-[[2,2-dimethylpropanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 42775950
[3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 4581489
[4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776013
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 4197524
[3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 5081603
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate
CID 3453329

Frequently Asked Questions

What is the IUPAC name of [3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate (CID 4113115) is [3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate is CCCCCCCC(=O)N(Cc1cccc(OS(=O)(=O)CC)c1)CC(C)C.
What is the InChIKey of [3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is DVXHJTWQMSIGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO4S/c1-5-7-8-9-10-14-21(23)22(16-18(3)4)17-19-12-11-13-20(15-19)26-27(24,25)6-2/h11-13,15,18H,5-10,14,16-17H2,1-4H3.
What are the key properties of [3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate?
[3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 397.58 g/mol, XLogP of 4.76, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 4113115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).