[4-[[2-methylpropyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate

C22H37NO4S — CID 7495583

IUPAC[4-[[2-methylpropyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(CN(CC(C)C)C(=O)C[C@H](C)CC(C)(C)C)cc1
InChIInChI=1S/C22H37NO4S/c1-8-28(25,26)27-20-11-9-19(10-12-20)16-23(15-17(2)3)21(24)13-18(4)14-22(5,6)7/h9-12,17-18H,8,13-16H2,1-7H3/t18-/m0/s1
InChIKeyILVRYZQQCXBJRC-SFHVURJKSA-N
MW411.61 g/mol
LogP4.86
Rot. Bonds10

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

[4-[[2-methylpropyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate (PubChem CID 7495583) has the molecular formula C22H37NO4S and a molecular weight of 411.61 g/mol. Its IUPAC name is [4-[[2-methylpropyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[2-methylpropyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
PubChem CID7495583
Molecular FormulaC22H37NO4S
Molecular Weight411.61 g/mol
Exact Mass411.24
IUPAC Name[4-[[2-methylpropyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(CN(CC(C)C)C(=O)C[C@H](C)CC(C)(C)C)cc1
InChIInChI=1S/C22H37NO4S/c1-8-28(25,26)27-20-11-9-19(10-12-20)16-23(15-17(2)3)21(24)13-18(4)14-22(5,6)7/h9-12,17-18H,8,13-16H2,1-7H3/t18-/m0/s1
InChIKeyILVRYZQQCXBJRC-SFHVURJKSA-N
XLogP4.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.61
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[4-[[butan-2-yl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3932416
[4-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 93110683
[2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7288550
[4-[[2-methylpropyl(2-phenylbutanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3368033
[4-[[1-adamantylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 3956730
[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-[[[(2S)-oxolan-2-yl]methyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7283238
[4-[[[(2R)-oxolan-2-yl]methyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7283239
[4-[[furan-2-ylmethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3419767
[3-[[2,2-dimethylpropanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 42775950
[4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776013

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methylpropyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[2-methylpropyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate (CID 7495583) is [4-[[2-methylpropyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[2-methylpropyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[2-methylpropyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1ccc(CN(CC(C)C)C(=O)C[C@H](C)CC(C)(C)C)cc1.
What is the InChIKey of [4-[[2-methylpropyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate?
The InChIKey is ILVRYZQQCXBJRC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H37NO4S/c1-8-28(25,26)27-20-11-9-19(10-12-20)16-23(15-17(2)3)21(24)13-18(4)14-22(5,6)7/h9-12,17-18H,8,13-16H2,1-7H3/t18-/m0/s1.
What are the key properties of [4-[[2-methylpropyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate?
[4-[[2-methylpropyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate has a molecular weight of 411.61 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methylpropyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 7495583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).