[3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate

C20H31NO5S — CID 4116049

IUPAC[3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(CCOC)C(=O)CCC2CCCC2)c1
InChIInChI=1S/C20H31NO5S/c1-3-27(23,24)26-19-10-6-9-18(15-19)16-21(13-14-25-2)20(22)12-11-17-7-4-5-8-17/h6,9-10,15,17H,3-5,7-8,11-14,16H2,1-2H3
InChIKeyUJXPJZFSYUGUPO-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.36
Rot. Bonds11

About [3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate

[3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 4116049) has the molecular formula C20H31NO5S and a molecular weight of 397.54 g/mol. Its IUPAC name is [3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID4116049
Molecular FormulaC20H31NO5S
Molecular Weight397.54 g/mol
Exact Mass397.19
IUPAC Name[3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(CCOC)C(=O)CCC2CCCC2)c1
InChIInChI=1S/C20H31NO5S/c1-3-27(23,24)26-19-10-6-9-18(15-19)16-21(13-14-25-2)20(22)12-11-17-7-4-5-8-17/h6,9-10,15,17H,3-5,7-8,11-14,16H2,1-2H3
InChIKeyUJXPJZFSYUGUPO-UHFFFAOYSA-N
XLogP3.36
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.36
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

[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 42775975
[3-[[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl] ethanesulfonate
CID 4147000
[3-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 5121857
[3-[[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4592003
[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 71955095
[4-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5158736
[3-[[cyclopropyl-(2-methoxyacetyl)amino]methyl]phenyl] ethanesulfonate
CID 42811412
[3-[[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4589374
N-benzyl-2-cyclopentyl-N-(2-methoxyethyl)acetamide
CID 86975819
[3-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 71955421
[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3320027
[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4684038

Frequently Asked Questions

What is the IUPAC name of [3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate (CID 4116049) is [3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1cccc(CN(CCOC)C(=O)CCC2CCCC2)c1.
What is the InChIKey of [3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is UJXPJZFSYUGUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO5S/c1-3-27(23,24)26-19-10-6-9-18(15-19)16-21(13-14-25-2)20(22)12-11-17-7-4-5-8-17/h6,9-10,15,17H,3-5,7-8,11-14,16H2,1-2H3.
What are the key properties of [3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
[3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 397.54 g/mol, XLogP of 3.36, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 4116049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).