[3-[[3-phenylprop-2-enoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate

C21H25NO4S — CID 4061044

IUPAC[3-[[3-phenylprop-2-enoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(C(=O)C=Cc2ccccc2)C(C)C)c1
InChIInChI=1S/C21H25NO4S/c1-4-27(24,25)26-20-12-8-11-19(15-20)16-22(17(2)3)21(23)14-13-18-9-6-5-7-10-18/h5-15,17H,4,16H2,1-3H3
InChIKeyUJCFSZLPAPQKER-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.87
Rot. Bonds8

About [3-[[3-phenylprop-2-enoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate

[3-[[3-phenylprop-2-enoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 4061044) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is [3-[[3-phenylprop-2-enoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[3-phenylprop-2-enoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate
PubChem CID4061044
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name[3-[[3-phenylprop-2-enoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(C(=O)C=Cc2ccccc2)C(C)C)c1
InChIInChI=1S/C21H25NO4S/c1-4-27(24,25)26-20-12-8-11-19(15-20)16-22(17(2)3)21(23)14-13-18-9-6-5-7-10-18/h5-15,17H,4,16H2,1-3H3
InChIKeyUJCFSZLPAPQKER-UHFFFAOYSA-N
XLogP3.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenyl] ethanesulfonate
CID 56840646
[3-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]-propan-2-ylamino]methyl]phenyl] ethanesulfonate
CID 11903490
[3-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7439288
ethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
CID 7249251
[3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate
CID 4197526
[3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate
CID 98397331
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3361410
[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7356679
[3-[[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 6005597
[3-[[[(2S)-butan-2-yl]-(4-tert-butylbenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7494977
[3-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7249945
[3-[[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] ethanesulfonate
CID 4048694

Frequently Asked Questions

What is the IUPAC name of [3-[[3-phenylprop-2-enoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[3-phenylprop-2-enoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate (CID 4061044) is [3-[[3-phenylprop-2-enoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[3-phenylprop-2-enoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[3-phenylprop-2-enoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1cccc(CN(C(=O)C=Cc2ccccc2)C(C)C)c1.
What is the InChIKey of [3-[[3-phenylprop-2-enoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is UJCFSZLPAPQKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-4-27(24,25)26-20-12-8-11-19(15-20)16-22(17(2)3)21(23)14-13-18-9-6-5-7-10-18/h5-15,17H,4,16H2,1-3H3.
What are the key properties of [3-[[3-phenylprop-2-enoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate?
[3-[[3-phenylprop-2-enoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 387.50 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-phenylprop-2-enoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 4061044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).