[4-[[butan-2-yl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] ethanesulfonate

C22H37NO4S — CID 3932416

IUPAC[4-[[butan-2-yl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCC(C)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C22H37NO4S/c1-8-18(4)23(21(24)14-17(3)15-22(5,6)7)16-19-10-12-20(13-11-19)27-28(25,26)9-2/h10-13,17-18H,8-9,14-16H2,1-7H3
InChIKeyPSTGLHCLWZWFBM-UHFFFAOYSA-N
MW411.61 g/mol
LogP5.00
Rot. Bonds10

About [4-[[butan-2-yl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] ethanesulfonate

[4-[[butan-2-yl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 3932416) has the molecular formula C22H37NO4S and a molecular weight of 411.61 g/mol. Its IUPAC name is [4-[[butan-2-yl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[butan-2-yl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID3932416
Molecular FormulaC22H37NO4S
Molecular Weight411.61 g/mol
Exact Mass411.24
IUPAC Name[4-[[butan-2-yl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCC(C)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C22H37NO4S/c1-8-18(4)23(21(24)14-17(3)15-22(5,6)7)16-19-10-12-20(13-11-19)27-28(25,26)9-2/h10-13,17-18H,8-9,14-16H2,1-7H3
InChIKeyPSTGLHCLWZWFBM-UHFFFAOYSA-N
XLogP5.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.61
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[[butan-2-yl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] ethanesulfonate with MolForge

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Related Compounds

[3-[[[(2S)-butan-2-yl]-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 7337640
[3-[[[(2S)-butan-2-yl]-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 7337644
[4-[[2-methylpropyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 7495583
[4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate
CID 7419070
[4-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 93110683
[4-[[[(2R)-butan-2-yl]-(dimethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 93110678
[4-[[[(2R)-butan-2-yl]-heptanoylamino]methyl]phenyl] ethanesulfonate
CID 7439298
[4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 3539961
[4-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 7361514
[4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 3282352
[4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7288483
[4-[[[(2S)-butan-2-yl]-(cyclopentanecarbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7411990

Frequently Asked Questions

What is the IUPAC name of [4-[[butan-2-yl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[butan-2-yl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] ethanesulfonate (CID 3932416) is [4-[[butan-2-yl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[butan-2-yl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[butan-2-yl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] ethanesulfonate is CCC(C)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(=O)CC(C)CC(C)(C)C.
What is the InChIKey of [4-[[butan-2-yl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is PSTGLHCLWZWFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO4S/c1-8-18(4)23(21(24)14-17(3)15-22(5,6)7)16-19-10-12-20(13-11-19)27-28(25,26)9-2/h10-13,17-18H,8-9,14-16H2,1-7H3.
What are the key properties of [4-[[butan-2-yl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] ethanesulfonate?
[4-[[butan-2-yl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 411.61 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butan-2-yl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 3932416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).