[3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate

C25H33NO6S — CID 93301795

IUPAC[3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2cccc(CN(C[C@@H]3CCCO3)C(=O)CC(C)(C)C)c2)cc1
InChIInChI=1S/C25H33NO6S/c1-25(2,3)16-24(27)26(18-22-9-6-14-31-22)17-19-7-5-8-21(15-19)32-33(28,29)23-12-10-20(30-4)11-13-23/h5,7-8,10-13,15,22H,6,9,14,16-18H2,1-4H3/t22-/m0/s1
InChIKeyFXEYYUZMVKQKIA-QFIPXVFZSA-N
MW475.61 g/mol
LogP4.41
Rot. Bonds9

About [3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate

[3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate (PubChem CID 93301795) has the molecular formula C25H33NO6S and a molecular weight of 475.61 g/mol. Its IUPAC name is [3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate
PubChem CID93301795
Molecular FormulaC25H33NO6S
Molecular Weight475.61 g/mol
Exact Mass475.20
IUPAC Name[3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2cccc(CN(C[C@@H]3CCCO3)C(=O)CC(C)(C)C)c2)cc1
InChIInChI=1S/C25H33NO6S/c1-25(2,3)16-24(27)26(18-22-9-6-14-31-22)17-19-7-5-8-21(15-19)32-33(28,29)23-12-10-20(30-4)11-13-23/h5,7-8,10-13,15,22H,6,9,14,16-18H2,1-4H3/t22-/m0/s1
InChIKeyFXEYYUZMVKQKIA-QFIPXVFZSA-N
XLogP4.41
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[[3-methylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301793
[3-[[[(2S)-oxolan-2-yl]methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301765
[3-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71954865
[5-[[3,3-dimethylbutanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate
CID 93301936
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 124591748
3-amino-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)cyclopentane-1-carboxamide
CID 119753278
[2-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 71956821
3-amino-N-[(3-methoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 124611067
3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4105893
[4-[[(3-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3364306
[4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7482553
N-[(3-methoxyphenyl)methyl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 1157396

Frequently Asked Questions

What is the IUPAC name of [3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate (CID 93301795) is [3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2cccc(CN(C[C@@H]3CCCO3)C(=O)CC(C)(C)C)c2)cc1.
What is the InChIKey of [3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The InChIKey is FXEYYUZMVKQKIA-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H33NO6S/c1-25(2,3)16-24(27)26(18-22-9-6-14-31-22)17-19-7-5-8-21(15-19)32-33(28,29)23-12-10-20(30-4)11-13-23/h5,7-8,10-13,15,22H,6,9,14,16-18H2,1-4H3/t22-/m0/s1.
What are the key properties of [3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate?
[3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate has a molecular weight of 475.61 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 93301795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).