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

C23H33NO5S — CID 93110683

IUPAC[4-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(CN(Cc2ccco2)C(=O)C[C@H](C)CC(C)(C)C)cc1
InChIInChI=1S/C23H33NO5S/c1-6-30(26,27)29-20-11-9-19(10-12-20)16-24(17-21-8-7-13-28-21)22(25)14-18(2)15-23(3,4)5/h7-13,18H,6,14-17H2,1-5H3/t18-/m0/s1
InChIKeyXYCRMCOGXMQEIR-SFHVURJKSA-N
MW435.59 g/mol
LogP5.00
Rot. Bonds10

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

[4-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate (PubChem CID 93110683) has the molecular formula C23H33NO5S and a molecular weight of 435.59 g/mol. Its IUPAC name is [4-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
PubChem CID93110683
Molecular FormulaC23H33NO5S
Molecular Weight435.59 g/mol
Exact Mass435.21
IUPAC Name[4-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(CN(Cc2ccco2)C(=O)C[C@H](C)CC(C)(C)C)cc1
InChIInChI=1S/C23H33NO5S/c1-6-30(26,27)29-20-11-9-19(10-12-20)16-24(17-21-8-7-13-28-21)22(25)14-18(2)15-23(3,4)5/h7-13,18H,6,14-17H2,1-5H3/t18-/m0/s1
InChIKeyXYCRMCOGXMQEIR-SFHVURJKSA-N
XLogP5.00
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[4-[[furan-2-ylmethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3419767
[4-[[2-methylpropyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 7495583
[4-[[butan-2-yl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3932416
[5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98402937
[4-[[(3,4-dimethylphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 4643429
[4-[[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 4599488
butyl 2-[4-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate
CID 71955252
[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
[3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate
CID 42775973
[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

Frequently Asked Questions

What is the IUPAC name of [4-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate (CID 93110683) is [4-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1ccc(CN(Cc2ccco2)C(=O)C[C@H](C)CC(C)(C)C)cc1.
What is the InChIKey of [4-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate?
The InChIKey is XYCRMCOGXMQEIR-SFHVURJKSA-N. The full InChI is InChI=1S/C23H33NO5S/c1-6-30(26,27)29-20-11-9-19(10-12-20)16-24(17-21-8-7-13-28-21)22(25)14-18(2)15-23(3,4)5/h7-13,18H,6,14-17H2,1-5H3/t18-/m0/s1.
What are the key properties of [4-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate?
[4-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate has a molecular weight of 435.59 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 93110683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).