[3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate

C21H27NO4S — CID 4197526

IUPAC[3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(CC(C)C)C(=O)Cc2ccccc2)c1
InChIInChI=1S/C21H27NO4S/c1-4-27(24,25)26-20-12-8-11-19(13-20)16-22(15-17(2)3)21(23)14-18-9-6-5-7-10-18/h5-13,17H,4,14-16H2,1-3H3
InChIKeyHYVUMGAGQICBCX-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.64
Rot. Bonds9

About [3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate

[3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 4197526) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is [3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID4197526
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name[3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(CC(C)C)C(=O)Cc2ccccc2)c1
InChIInChI=1S/C21H27NO4S/c1-4-27(24,25)26-20-12-8-11-19(13-20)16-22(15-17(2)3)21(23)14-18-9-6-5-7-10-18/h5-13,17H,4,14-16H2,1-3H3
InChIKeyHYVUMGAGQICBCX-UHFFFAOYSA-N
XLogP3.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.64
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-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 4574820
[3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate
CID 4113115
[3-[[2,2-dimethylpropanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 42775950
[3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 4581489
[3-[[(3-methylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 42776091
[3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 5081603
[3-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4684039
[4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3937045
[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42775414
[3-[[3-phenylprop-2-enoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate
CID 4061044
[3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 3430824
[3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5048276

Frequently Asked Questions

What is the IUPAC name of [3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate (CID 4197526) is [3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1cccc(CN(CC(C)C)C(=O)Cc2ccccc2)c1.
What is the InChIKey of [3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is HYVUMGAGQICBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-4-27(24,25)26-20-12-8-11-19(13-20)16-22(15-17(2)3)21(23)14-18-9-6-5-7-10-18/h5-13,17H,4,14-16H2,1-3H3.
What are the key properties of [3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate?
[3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 389.52 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 4197526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).