[3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate

C22H29NO4S — CID 4581489

IUPAC[3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCc1ccc(C(=O)N(Cc2cccc(OS(=O)(=O)CC)c2)CC(C)C)cc1
InChIInChI=1S/C22H29NO4S/c1-5-18-10-12-20(13-11-18)22(24)23(15-17(3)4)16-19-8-7-9-21(14-19)27-28(25,26)6-2/h7-14,17H,5-6,15-16H2,1-4H3
InChIKeyIXPHMYCEMMPAEK-UHFFFAOYSA-N
MW403.54 g/mol
LogP4.28
Rot. Bonds9

About [3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate

[3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 4581489) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is [3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID4581489
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name[3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCc1ccc(C(=O)N(Cc2cccc(OS(=O)(=O)CC)c2)CC(C)C)cc1
InChIInChI=1S/C22H29NO4S/c1-5-18-10-12-20(13-11-18)22(24)23(15-17(3)4)16-19-8-7-9-21(14-19)27-28(25,26)6-2/h7-14,17H,5-6,15-16H2,1-4H3
InChIKeyIXPHMYCEMMPAEK-UHFFFAOYSA-N
XLogP4.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 54.28
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-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 5081603
[3-[[2,2-dimethylpropanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 42775950
[3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate
CID 4197526
[3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4998712
[3-[[(4-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4148791
[3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 4574820
[3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate
CID 4113115
[2-methoxy-5-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 5101950
[3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4181322
[3-[[(3-methylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 42776091
[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7356679
[3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5048276

Frequently Asked Questions

What is the IUPAC name of [3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate (CID 4581489) is [3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate is CCc1ccc(C(=O)N(Cc2cccc(OS(=O)(=O)CC)c2)CC(C)C)cc1.
What is the InChIKey of [3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is IXPHMYCEMMPAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-5-18-10-12-20(13-11-18)22(24)23(15-17(3)4)16-19-8-7-9-21(14-19)27-28(25,26)6-2/h7-14,17H,5-6,15-16H2,1-4H3.
What are the key properties of [3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate?
[3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 403.54 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 4581489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).