[5-[[[2-(4-fluorophenyl)acetyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate

C20H24FNO5S — CID 3531057

IUPAC[5-[[[2-(4-fluorophenyl)acetyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1ccc(CN(C(=O)Cc2ccc(F)cc2)C(C)C)cc1OS(C)(=O)=O
InChIInChI=1S/C20H24FNO5S/c1-14(2)22(20(23)12-15-5-8-17(21)9-6-15)13-16-7-10-18(26-3)19(11-16)27-28(4,24)25/h5-11,14H,12-13H2,1-4H3
InChIKeyAFVCMQRRUFFPIV-UHFFFAOYSA-N
MW409.48 g/mol
LogP3.15
Rot. Bonds8

About [5-[[[2-(4-fluorophenyl)acetyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate

[5-[[[2-(4-fluorophenyl)acetyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate (PubChem CID 3531057) has the molecular formula C20H24FNO5S and a molecular weight of 409.48 g/mol. Its IUPAC name is [5-[[[2-(4-fluorophenyl)acetyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[[[2-(4-fluorophenyl)acetyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
PubChem CID3531057
Molecular FormulaC20H24FNO5S
Molecular Weight409.48 g/mol
Exact Mass409.14
IUPAC Name[5-[[[2-(4-fluorophenyl)acetyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1ccc(CN(C(=O)Cc2ccc(F)cc2)C(C)C)cc1OS(C)(=O)=O
InChIInChI=1S/C20H24FNO5S/c1-14(2)22(20(23)12-15-5-8-17(21)9-6-15)13-16-7-10-18(26-3)19(11-16)27-28(4,24)25/h5-11,14H,12-13H2,1-4H3
InChIKeyAFVCMQRRUFFPIV-UHFFFAOYSA-N
XLogP3.15
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.15
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

[5-[[ethylcarbamoyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3884190
[5-[[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3931650
[5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 5010094
[5-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7262238
[4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate
CID 3295436
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4690697
[5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 93110757
[2-methoxy-5-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3624258
[5-[[butan-2-yl-(2,6-dimethoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 3612740
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 5098872
[5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7493449
[5-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 93302021

Frequently Asked Questions

What is the IUPAC name of [5-[[[2-(4-fluorophenyl)acetyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate?
The IUPAC name of [5-[[[2-(4-fluorophenyl)acetyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate (CID 3531057) is [5-[[[2-(4-fluorophenyl)acetyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[[[2-(4-fluorophenyl)acetyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[[[2-(4-fluorophenyl)acetyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate is COc1ccc(CN(C(=O)Cc2ccc(F)cc2)C(C)C)cc1OS(C)(=O)=O.
What is the InChIKey of [5-[[[2-(4-fluorophenyl)acetyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate?
The InChIKey is AFVCMQRRUFFPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO5S/c1-14(2)22(20(23)12-15-5-8-17(21)9-6-15)13-16-7-10-18(26-3)19(11-16)27-28(4,24)25/h5-11,14H,12-13H2,1-4H3.
What are the key properties of [5-[[[2-(4-fluorophenyl)acetyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate?
[5-[[[2-(4-fluorophenyl)acetyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate has a molecular weight of 409.48 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[[2-(4-fluorophenyl)acetyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 3531057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).