[3-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate

C20H31NO4S — CID 5121857

IUPAC[3-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CN(Cc1cccc(OS(C)(=O)=O)c1)C(=O)CCC1CCCC1
InChIInChI=1S/C20H31NO4S/c1-16(2)14-21(20(22)12-11-17-7-4-5-8-17)15-18-9-6-10-19(13-18)25-26(3,23)24/h6,9-10,13,16-17H,4-5,7-8,11-12,14-15H2,1-3H3
InChIKeyCPUAPTIXIUSMED-UHFFFAOYSA-N
MW381.54 g/mol
LogP3.98
Rot. Bonds9

About [3-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate

[3-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 5121857) has the molecular formula C20H31NO4S and a molecular weight of 381.54 g/mol. Its IUPAC name is [3-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
PubChem CID5121857
Molecular FormulaC20H31NO4S
Molecular Weight381.54 g/mol
Exact Mass381.20
IUPAC Name[3-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CN(Cc1cccc(OS(C)(=O)=O)c1)C(=O)CCC1CCCC1
InChIInChI=1S/C20H31NO4S/c1-16(2)14-21(20(22)12-11-17-7-4-5-8-17)15-18-9-6-10-19(13-18)25-26(3,23)24/h6,9-10,13,16-17H,4-5,7-8,11-12,14-15H2,1-3H3
InChIKeyCPUAPTIXIUSMED-UHFFFAOYSA-N
XLogP3.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[cyclopentanecarbonyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 3668371
[3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4116049
[3-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4684039
[3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4998712
[3-[[(4-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4148791
[5-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 5218582
[3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 3430824
[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42775414
[3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 4574820
[3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate
CID 4113115
[3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 7127122
[3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4181322

Frequently Asked Questions

What is the IUPAC name of [3-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate (CID 5121857) is [3-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate is CC(C)CN(Cc1cccc(OS(C)(=O)=O)c1)C(=O)CCC1CCCC1.
What is the InChIKey of [3-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is CPUAPTIXIUSMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4S/c1-16(2)14-21(20(22)12-11-17-7-4-5-8-17)15-18-9-6-10-19(13-18)25-26(3,23)24/h6,9-10,13,16-17H,4-5,7-8,11-12,14-15H2,1-3H3.
What are the key properties of [3-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
[3-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 381.54 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 5121857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).