[4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] ethanesulfonate

C21H27NO4S — CID 3421551

IUPAC[4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] ethanesulfonate
SMILESCCc1ccc(C(=O)N(Cc2ccc(OS(=O)(=O)CC)cc2)C(C)C)cc1
InChIInChI=1S/C21H27NO4S/c1-5-17-7-11-19(12-8-17)21(23)22(16(3)4)15-18-9-13-20(14-10-18)26-27(24,25)6-2/h7-14,16H,5-6,15H2,1-4H3
InChIKeyOYFVBXPIGGVVEQ-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.03
Rot. Bonds8

About [4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] ethanesulfonate

[4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] ethanesulfonate (PubChem CID 3421551) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is [4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] ethanesulfonate
PubChem CID3421551
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name[4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] ethanesulfonate
SMILESCCc1ccc(C(=O)N(Cc2ccc(OS(=O)(=O)CC)cc2)C(C)C)cc1
InChIInChI=1S/C21H27NO4S/c1-5-17-7-11-19(12-8-17)21(23)22(16(3)4)15-18-9-13-20(14-10-18)26-27(24,25)6-2/h7-14,16H,5-6,15H2,1-4H3
InChIKeyOYFVBXPIGGVVEQ-UHFFFAOYSA-N
XLogP4.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.03
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

[4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4046636
[4-[[[(2R)-butan-2-yl]-(naphthalene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7499303
[4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate
CID 5040701
[4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4046632
[4-[[(4-hexylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4245616
[4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 3539961
[4-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 7361514
[4-[[[(2R)-butan-2-yl]-(dimethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 93110678
[4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate
CID 7419070
[4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 3282352
[3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 4581489
[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7356679

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] ethanesulfonate (CID 3421551) is [4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] ethanesulfonate is CCc1ccc(C(=O)N(Cc2ccc(OS(=O)(=O)CC)cc2)C(C)C)cc1.
What is the InChIKey of [4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] ethanesulfonate?
The InChIKey is OYFVBXPIGGVVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-5-17-7-11-19(12-8-17)21(23)22(16(3)4)15-18-9-13-20(14-10-18)26-27(24,25)6-2/h7-14,16H,5-6,15H2,1-4H3.
What are the key properties of [4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] ethanesulfonate?
[4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] ethanesulfonate has a molecular weight of 389.52 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 3421551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).