[5-[[(3,5-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate

C22H29NO7S — CID 4034632

IUPAC[5-[[(3,5-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1cc(OC)cc(C(=O)N(Cc2ccc(OC)c(OS(C)(=O)=O)c2)CC(C)C)c1
InChIInChI=1S/C22H29NO7S/c1-15(2)13-23(22(24)17-10-18(27-3)12-19(11-17)28-4)14-16-7-8-20(29-5)21(9-16)30-31(6,25)26/h7-12,15H,13-14H2,1-6H3
InChIKeyOEHYRLODPJAJJO-UHFFFAOYSA-N
MW451.54 g/mol
LogP3.35
Rot. Bonds10

About [5-[[(3,5-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate

[5-[[(3,5-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (PubChem CID 4034632) has the molecular formula C22H29NO7S and a molecular weight of 451.54 g/mol. Its IUPAC name is [5-[[(3,5-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[[(3,5-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
PubChem CID4034632
Molecular FormulaC22H29NO7S
Molecular Weight451.54 g/mol
Exact Mass451.17
IUPAC Name[5-[[(3,5-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1cc(OC)cc(C(=O)N(Cc2ccc(OC)c(OS(C)(=O)=O)c2)CC(C)C)c1
InChIInChI=1S/C22H29NO7S/c1-15(2)13-23(22(24)17-10-18(27-3)12-19(11-17)28-4)14-16-7-8-20(29-5)21(9-16)30-31(6,25)26/h7-12,15H,13-14H2,1-6H3
InChIKeyOEHYRLODPJAJJO-UHFFFAOYSA-N
XLogP3.35
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-[[(3,5-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4543503
[2-methoxy-5-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 5101950
[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4983938
[2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7288550
[2-methoxy-5-[[2-methylpropyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 5005597
[5-[[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3931650
[3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 3430824
[5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7493449
[2-methoxy-5-[[2-methoxyethyl(naphthalene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 3956678
[5-[[ethylcarbamoyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3884190
[3-[[(4-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4148791
[3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4998712

Frequently Asked Questions

What is the IUPAC name of [5-[[(3,5-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The IUPAC name of [5-[[(3,5-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (CID 4034632) is [5-[[(3,5-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[[(3,5-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[[(3,5-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is COc1cc(OC)cc(C(=O)N(Cc2ccc(OC)c(OS(C)(=O)=O)c2)CC(C)C)c1.
What is the InChIKey of [5-[[(3,5-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The InChIKey is OEHYRLODPJAJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO7S/c1-15(2)13-23(22(24)17-10-18(27-3)12-19(11-17)28-4)14-16-7-8-20(29-5)21(9-16)30-31(6,25)26/h7-12,15H,13-14H2,1-6H3.
What are the key properties of [5-[[(3,5-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
[5-[[(3,5-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate has a molecular weight of 451.54 g/mol, XLogP of 3.35, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3,5-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 4034632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).