[5-[[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate

C23H28FNO6S — CID 93301820

IUPAC[5-[[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate
SMILESCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cccc(F)c2)cc1OS(=O)(=O)C(C)C
InChIInChI=1S/C23H28FNO6S/c1-16(2)32(27,28)31-22-12-17(9-10-21(22)29-3)14-25(15-20-8-5-11-30-20)23(26)18-6-4-7-19(24)13-18/h4,6-7,9-10,12-13,16,20H,5,8,11,14-15H2,1-3H3/t20-/m1/s1
InChIKeyOVXRFULFQLVXSG-HXUWFJFHSA-N
MW465.54 g/mol
LogP3.77
Rot. Bonds9

About [5-[[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate

[5-[[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate (PubChem CID 93301820) has the molecular formula C23H28FNO6S and a molecular weight of 465.54 g/mol. Its IUPAC name is [5-[[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate.

Molecular Properties

Compound Name[5-[[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate
PubChem CID93301820
Molecular FormulaC23H28FNO6S
Molecular Weight465.54 g/mol
Exact Mass465.16
IUPAC Name[5-[[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate
SMILESCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cccc(F)c2)cc1OS(=O)(=O)C(C)C
InChIInChI=1S/C23H28FNO6S/c1-16(2)32(27,28)31-22-12-17(9-10-21(22)29-3)14-25(15-20-8-5-11-30-20)23(26)18-6-4-7-19(24)13-18/h4,6-7,9-10,12-13,16,20H,5,8,11,14-15H2,1-3H3/t20-/m1/s1
InChIKeyOVXRFULFQLVXSG-HXUWFJFHSA-N
XLogP3.77
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-[[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate with MolForge

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Related Compounds

[5-[[3,3-dimethylbutanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate
CID 93301936
[5-[[cyclopropylmethyl-(3-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 71954855
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 24678725
[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
3,4-dimethoxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 24678698
N-[(3,4-dimethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylbenzamide
CID 51687516
N-[[5-(2,5-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93143284
[2-methoxy-5-[[[(2R)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98260038
2-fluoro-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 26319724
N-[(3-fluorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 52528690
N-[(3-fluorophenyl)methyl]-4-(2-methoxyethylsulfamoyl)-N-(oxolan-2-ylmethyl)benzamide
CID 47088062

Frequently Asked Questions

What is the IUPAC name of [5-[[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate?
The IUPAC name of [5-[[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate (CID 93301820) is [5-[[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate.
What is the SMILES notation for [5-[[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate?
The canonical SMILES for [5-[[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate is COc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cccc(F)c2)cc1OS(=O)(=O)C(C)C.
What is the InChIKey of [5-[[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate?
The InChIKey is OVXRFULFQLVXSG-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H28FNO6S/c1-16(2)32(27,28)31-22-12-17(9-10-21(22)29-3)14-25(15-20-8-5-11-30-20)23(26)18-6-4-7-19(24)13-18/h4,6-7,9-10,12-13,16,20H,5,8,11,14-15H2,1-3H3/t20-/m1/s1.
What are the key properties of [5-[[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate?
[5-[[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate has a molecular weight of 465.54 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate is sourced from PubChem (CID 93301820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).