[5-[[butan-2-yl(hexanoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate

C20H33NO5S — CID 4259556

IUPAC[5-[[butan-2-yl(hexanoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
SMILESCCCCCC(=O)N(Cc1ccc(OC)c(OS(=O)(=O)CC)c1)C(C)CC
InChIInChI=1S/C20H33NO5S/c1-6-9-10-11-20(22)21(16(4)7-2)15-17-12-13-18(25-5)19(14-17)26-27(23,24)8-3/h12-14,16H,6-11,15H2,1-5H3
InChIKeyIJZFPCCVYFUNLS-UHFFFAOYSA-N
MW399.55 g/mol
LogP4.13
Rot. Bonds12

About [5-[[butan-2-yl(hexanoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate

[5-[[butan-2-yl(hexanoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate (PubChem CID 4259556) has the molecular formula C20H33NO5S and a molecular weight of 399.55 g/mol. Its IUPAC name is [5-[[butan-2-yl(hexanoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate.

Molecular Properties

Compound Name[5-[[butan-2-yl(hexanoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
PubChem CID4259556
Molecular FormulaC20H33NO5S
Molecular Weight399.55 g/mol
Exact Mass399.21
IUPAC Name[5-[[butan-2-yl(hexanoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
SMILESCCCCCC(=O)N(Cc1ccc(OC)c(OS(=O)(=O)CC)c1)C(C)CC
InChIInChI=1S/C20H33NO5S/c1-6-9-10-11-20(22)21(16(4)7-2)15-17-12-13-18(25-5)19(14-17)26-27(23,24)8-3/h12-14,16H,6-11,15H2,1-5H3
InChIKeyIJZFPCCVYFUNLS-UHFFFAOYSA-N
XLogP4.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.55
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[5-[[butan-2-yl-(4-pentylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 3361411
[5-[[[(2S)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 92999704
[4-[[[(2R)-butan-2-yl]-heptanoylamino]methyl]phenyl] ethanesulfonate
CID 7439298
[3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate
CID 98397331
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3361410
[4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate
CID 7350069
[5-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7262238
[5-[[[(2R)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 93110767
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate
CID 3453329
[5-[[butan-2-yl-[(2,4-dimethoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 4615518
[4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate
CID 7419070
[5-[[decanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 5002481

Frequently Asked Questions

What is the IUPAC name of [5-[[butan-2-yl(hexanoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate?
The IUPAC name of [5-[[butan-2-yl(hexanoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate (CID 4259556) is [5-[[butan-2-yl(hexanoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate.
What is the SMILES notation for [5-[[butan-2-yl(hexanoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate?
The canonical SMILES for [5-[[butan-2-yl(hexanoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate is CCCCCC(=O)N(Cc1ccc(OC)c(OS(=O)(=O)CC)c1)C(C)CC.
What is the InChIKey of [5-[[butan-2-yl(hexanoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate?
The InChIKey is IJZFPCCVYFUNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO5S/c1-6-9-10-11-20(22)21(16(4)7-2)15-17-12-13-18(25-5)19(14-17)26-27(23,24)8-3/h12-14,16H,6-11,15H2,1-5H3.
What are the key properties of [5-[[butan-2-yl(hexanoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate?
[5-[[butan-2-yl(hexanoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate has a molecular weight of 399.55 g/mol, XLogP of 4.13, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[butan-2-yl(hexanoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate is sourced from PubChem (CID 4259556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).