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

C15H24N2O4S — CID 4684039

IUPAC[3-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
SMILESCCNC(=O)N(Cc1cccc(OS(C)(=O)=O)c1)CC(C)C
InChIInChI=1S/C15H24N2O4S/c1-5-16-15(18)17(10-12(2)3)11-13-7-6-8-14(9-13)21-22(4,19)20/h6-9,12H,5,10-11H2,1-4H3,(H,16,18)
InChIKeyPHLLZYUKYJYRHV-UHFFFAOYSA-N
MW328.43 g/mol
LogP2.21
Rot. Bonds7

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

[3-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 4684039) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is [3-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
PubChem CID4684039
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Name[3-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
SMILESCCNC(=O)N(Cc1cccc(OS(C)(=O)=O)c1)CC(C)C
InChIInChI=1S/C15H24N2O4S/c1-5-16-15(18)17(10-12(2)3)11-13-7-6-8-14(9-13)21-22(4,19)20/h6-9,12H,5,10-11H2,1-4H3,(H,16,18)
InChIKeyPHLLZYUKYJYRHV-UHFFFAOYSA-N
XLogP2.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4181322
[3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4998712
[3-[[(4-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4148791
[3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 3430824
[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42775414
[3-[[cyclopentanecarbonyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 3668371
[3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 7127122
[3-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 5121857
[3-[[(3-methylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 42776091
[3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 4581489
[3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 5081603
[3-[[2,2-dimethylpropanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 42775950

Frequently Asked Questions

What is the IUPAC name of [3-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate (CID 4684039) is [3-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate is CCNC(=O)N(Cc1cccc(OS(C)(=O)=O)c1)CC(C)C.
What is the InChIKey of [3-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is PHLLZYUKYJYRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-5-16-15(18)17(10-12(2)3)11-13-7-6-8-14(9-13)21-22(4,19)20/h6-9,12H,5,10-11H2,1-4H3,(H,16,18).
What are the key properties of [3-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
[3-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 328.43 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 4684039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).