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

C18H27NO4S — CID 3668371

IUPAC[3-[[cyclopentanecarbonyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CN(Cc1cccc(OS(C)(=O)=O)c1)C(=O)C1CCCC1
InChIInChI=1S/C18H27NO4S/c1-14(2)12-19(18(20)16-8-4-5-9-16)13-15-7-6-10-17(11-15)23-24(3,21)22/h6-7,10-11,14,16H,4-5,8-9,12-13H2,1-3H3
InChIKeyBRKPTSMGRZSGJG-UHFFFAOYSA-N
MW353.48 g/mol
LogP3.20
Rot. Bonds7

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

[3-[[cyclopentanecarbonyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 3668371) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is [3-[[cyclopentanecarbonyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[cyclopentanecarbonyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
PubChem CID3668371
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name[3-[[cyclopentanecarbonyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CN(Cc1cccc(OS(C)(=O)=O)c1)C(=O)C1CCCC1
InChIInChI=1S/C18H27NO4S/c1-14(2)12-19(18(20)16-8-4-5-9-16)13-15-7-6-10-17(11-15)23-24(3,21)22/h6-7,10-11,14,16H,4-5,8-9,12-13H2,1-3H3
InChIKeyBRKPTSMGRZSGJG-UHFFFAOYSA-N
XLogP3.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 53.20
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-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 5121857
[3-[[(4-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4148791
[3-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4684039
[3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4998712
[3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 3430824
[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42775414
[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 71955095
[3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4181322
[3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 7127122
[3-[[acetyl(cyclopropyl)amino]methyl]phenyl] methanesulfonate
CID 42669661
[4-[[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate
CID 4009140
[3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955458

Frequently Asked Questions

What is the IUPAC name of [3-[[cyclopentanecarbonyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[cyclopentanecarbonyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate (CID 3668371) is [3-[[cyclopentanecarbonyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[cyclopentanecarbonyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[cyclopentanecarbonyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate is CC(C)CN(Cc1cccc(OS(C)(=O)=O)c1)C(=O)C1CCCC1.
What is the InChIKey of [3-[[cyclopentanecarbonyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is BRKPTSMGRZSGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-14(2)12-19(18(20)16-8-4-5-9-16)13-15-7-6-10-17(11-15)23-24(3,21)22/h6-7,10-11,14,16H,4-5,8-9,12-13H2,1-3H3.
What are the key properties of [3-[[cyclopentanecarbonyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
[3-[[cyclopentanecarbonyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 353.48 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[cyclopentanecarbonyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3668371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).