[3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate

C20H25NO5S — CID 3430824

IUPAC[3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
SMILESCOc1ccccc1C(=O)N(Cc1cccc(OS(C)(=O)=O)c1)CC(C)C
InChIInChI=1S/C20H25NO5S/c1-15(2)13-21(20(22)18-10-5-6-11-19(18)25-3)14-16-8-7-9-17(12-16)26-27(4,23)24/h5-12,15H,13-14H2,1-4H3
InChIKeyGOLVZCQEQSZQAW-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.33
Rot. Bonds8

About [3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate

[3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 3430824) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is [3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
PubChem CID3430824
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name[3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
SMILESCOc1ccccc1C(=O)N(Cc1cccc(OS(C)(=O)=O)c1)CC(C)C
InChIInChI=1S/C20H25NO5S/c1-15(2)13-21(20(22)18-10-5-6-11-19(18)25-3)14-16-8-7-9-17(12-16)26-27(4,23)24/h5-12,15H,13-14H2,1-4H3
InChIKeyGOLVZCQEQSZQAW-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
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-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42775414
[3-[[(2-methoxybenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 42775492
[3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4998712
[3-[[(4-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4148791
[3-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4684039
[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4983938
[3-[[cyclopentanecarbonyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 3668371
[5-[[(3,5-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4034632
[3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5048276
[3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 7127122
[3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4181322
[3-[[(4-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4120583

Frequently Asked Questions

What is the IUPAC name of [3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate (CID 3430824) is [3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate is COc1ccccc1C(=O)N(Cc1cccc(OS(C)(=O)=O)c1)CC(C)C.
What is the InChIKey of [3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is GOLVZCQEQSZQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-15(2)13-21(20(22)18-10-5-6-11-19(18)25-3)14-16-8-7-9-17(12-16)26-27(4,23)24/h5-12,15H,13-14H2,1-4H3.
What are the key properties of [3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
[3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 391.49 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3430824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).