[4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate

C21H25NO6S — CID 7482553

IUPAC[4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
SMILESCOc1cccc(C(=O)N(Cc2ccc(OS(C)(=O)=O)cc2)C[C@H]2CCCO2)c1
InChIInChI=1S/C21H25NO6S/c1-26-19-6-3-5-17(13-19)21(23)22(15-20-7-4-12-27-20)14-16-8-10-18(11-9-16)28-29(2,24)25/h3,5-6,8-11,13,20H,4,7,12,14-15H2,1-2H3/t20-/m1/s1
InChIKeyLZAIHXCSIFBGJQ-HXUWFJFHSA-N
MW419.50 g/mol
LogP2.86
Rot. Bonds8

About [4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate

[4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate (PubChem CID 7482553) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is [4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
PubChem CID7482553
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name[4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
SMILESCOc1cccc(C(=O)N(Cc2ccc(OS(C)(=O)=O)cc2)C[C@H]2CCCO2)c1
InChIInChI=1S/C21H25NO6S/c1-26-19-6-3-5-17(13-19)21(23)22(15-20-7-4-12-27-20)14-16-8-10-18(11-9-16)28-29(2,24)25/h3,5-6,8-11,13,20H,4,7,12,14-15H2,1-2H3/t20-/m1/s1
InChIKeyLZAIHXCSIFBGJQ-HXUWFJFHSA-N
XLogP2.86
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(3-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3364306
3-methoxy-N,N-bis(oxolan-2-ylmethyl)benzamide
CID 51090259
[4-[[butyl-(3-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4283471
3-amino-N-[(3-methoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 124611067
[4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 3982068
[4-[[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7287996
N-[(4-methoxyphenyl)methyl]-2,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyridine-4-carboxamide
CID 99940692
[4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 4019378
N-[[4-(dimethylamino)phenyl]methyl]-3-(oxolan-2-ylmethoxy)-N-(oxolan-2-ylmethyl)benzamide
CID 78840852
N-[(3-methoxyphenyl)methyl]-2,3-dimethyl-N-(oxolan-2-ylmethyl)quinoxaline-6-carboxamide
CID 44779998
[4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7414570
ethyl 4-[(4-methylsulfonyloxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutanoate
CID 7216377

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate (CID 7482553) is [4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate is COc1cccc(C(=O)N(Cc2ccc(OS(C)(=O)=O)cc2)C[C@H]2CCCO2)c1.
What is the InChIKey of [4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate?
The InChIKey is LZAIHXCSIFBGJQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-26-19-6-3-5-17(13-19)21(23)22(15-20-7-4-12-27-20)14-16-8-10-18(11-9-16)28-29(2,24)25/h3,5-6,8-11,13,20H,4,7,12,14-15H2,1-2H3/t20-/m1/s1.
What are the key properties of [4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate?
[4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate has a molecular weight of 419.50 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 7482553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).