[3-[[acetyl(2-methylpropyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate

C20H25NO5S — CID 42811393

IUPAC[3-[[acetyl(2-methylpropyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2cccc(CN(CC(C)C)C(C)=O)c2)cc1
InChIInChI=1S/C20H25NO5S/c1-15(2)13-21(16(3)22)14-17-6-5-7-19(12-17)26-27(23,24)20-10-8-18(25-4)9-11-20/h5-12,15H,13-14H2,1-4H3
InChIKeyCXXSZNKCVDMQLE-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.47
Rot. Bonds8

About [3-[[acetyl(2-methylpropyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate

[3-[[acetyl(2-methylpropyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate (PubChem CID 42811393) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is [3-[[acetyl(2-methylpropyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[3-[[acetyl(2-methylpropyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
PubChem CID42811393
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name[3-[[acetyl(2-methylpropyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2cccc(CN(CC(C)C)C(C)=O)c2)cc1
InChIInChI=1S/C20H25NO5S/c1-15(2)13-21(16(3)22)14-17-6-5-7-19(12-17)26-27(23,24)20-10-8-18(25-4)9-11-20/h5-12,15H,13-14H2,1-4H3
InChIKeyCXXSZNKCVDMQLE-UHFFFAOYSA-N
XLogP3.47
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[(4-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4120583
[3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5048276
[3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135191
[3-[[(4-tert-butylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4257803
[3-[[2-methylpropyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate
CID 71956747
[3-[[3-methylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301793
[3-[[cyclopropyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 42811419
[3-[[(3-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5047777
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301845
[3-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301758
[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301761
[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135198

Frequently Asked Questions

What is the IUPAC name of [3-[[acetyl(2-methylpropyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [3-[[acetyl(2-methylpropyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate (CID 42811393) is [3-[[acetyl(2-methylpropyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [3-[[acetyl(2-methylpropyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [3-[[acetyl(2-methylpropyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2cccc(CN(CC(C)C)C(C)=O)c2)cc1.
What is the InChIKey of [3-[[acetyl(2-methylpropyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The InChIKey is CXXSZNKCVDMQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-15(2)13-21(16(3)22)14-17-6-5-7-19(12-17)26-27(23,24)20-10-8-18(25-4)9-11-20/h5-12,15H,13-14H2,1-4H3.
What are the key properties of [3-[[acetyl(2-methylpropyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
[3-[[acetyl(2-methylpropyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate has a molecular weight of 391.49 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[acetyl(2-methylpropyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 42811393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).