[3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate

C21H28N2O4S — CID 4181322

IUPAC[3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
SMILESCCc1ccc(NC(=O)N(Cc2cccc(OS(C)(=O)=O)c2)CC(C)C)cc1
InChIInChI=1S/C21H28N2O4S/c1-5-17-9-11-19(12-10-17)22-21(24)23(14-16(2)3)15-18-7-6-8-20(13-18)27-28(4,25)26/h6-13,16H,5,14-15H2,1-4H3,(H,22,24)
InChIKeyQWAWEPVRHXRWNN-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.28
Rot. Bonds8

About [3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate

[3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 4181322) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is [3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
PubChem CID4181322
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name[3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
SMILESCCc1ccc(NC(=O)N(Cc2cccc(OS(C)(=O)=O)c2)CC(C)C)cc1
InChIInChI=1S/C21H28N2O4S/c1-5-17-9-11-19(12-10-17)22-21(24)23(14-16(2)3)15-18-7-6-8-20(13-18)27-28(4,25)26/h6-13,16H,5,14-15H2,1-4H3,(H,22,24)
InChIKeyQWAWEPVRHXRWNN-UHFFFAOYSA-N
XLogP4.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.28
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-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4684039
ethyl 4-[[2-methylpropyl-[(4-methylsulfonyloxyphenyl)methyl]carbamoyl]amino]benzoate
CID 3554898
[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-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5047777
[4-[[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 46123286
[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-[[cyclopentanecarbonyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 3668371
[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42775414
[3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 7127122

Frequently Asked Questions

What is the IUPAC name of [3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate (CID 4181322) is [3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate is CCc1ccc(NC(=O)N(Cc2cccc(OS(C)(=O)=O)c2)CC(C)C)cc1.
What is the InChIKey of [3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is QWAWEPVRHXRWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-5-17-9-11-19(12-10-17)22-21(24)23(14-16(2)3)15-18-7-6-8-20(13-18)27-28(4,25)26/h6-13,16H,5,14-15H2,1-4H3,(H,22,24).
What are the key properties of [3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
[3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 404.53 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 4181322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).