methyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate

C21H26FNO5S — CID 139616866

IUPACmethyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate
SMILESCOC(=O)CCCCCC(NS(=O)(=O)c1ccc(OC)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H26FNO5S/c1-27-18-12-14-19(15-13-18)29(25,26)23-20(16-8-10-17(22)11-9-16)6-4-3-5-7-21(24)28-2/h8-15,20,23H,3-7H2,1-2H3
InChIKeyYBOHQOCMHSNZMK-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.98
Rot. Bonds11

About methyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate

methyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate (PubChem CID 139616866) has the molecular formula C21H26FNO5S and a molecular weight of 423.51 g/mol. Its IUPAC name is methyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate.

Molecular Properties

Compound Namemethyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate
PubChem CID139616866
Molecular FormulaC21H26FNO5S
Molecular Weight423.51 g/mol
Exact Mass423.15
IUPAC Namemethyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate
SMILESCOC(=O)CCCCCC(NS(=O)(=O)c1ccc(OC)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H26FNO5S/c1-27-18-12-14-19(15-13-18)29(25,26)23-20(16-8-10-17(22)11-9-16)6-4-3-5-7-21(24)28-2/h8-15,20,23H,3-7H2,1-2H3
InChIKeyYBOHQOCMHSNZMK-UHFFFAOYSA-N
XLogP3.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate
CID 139616966
methyl 9-[(4-methoxyphenyl)sulfonylamino]-9-phenylnonanoate
CID 139616851
methyl 8-(4-fluorophenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]octanoate
CID 139616929
methyl 4-[4-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate
CID 67579712
7-(4-fluorophenyl)-7-[(4-methylphenyl)sulfonylamino]heptanoic acid
CID 139616882
methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate
CID 139616765
methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-3-(4-fluorophenyl)propyl]phenyl]butanoate
CID 23353815
N-[1,2-bis(4-methoxyphenyl)ethyl]-4-fluorobenzenesulfonamide
CID 56728673
methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate
CID 67579791
methyl 6-(4-methoxyphenyl)heptanoate
CID 174989555
methyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate
CID 23353836
methyl 9-[(3-methylphenyl)sulfonylamino]-9-phenylnonanoate
CID 139616897

Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate?
The IUPAC name of methyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate (CID 139616866) is methyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate.
What is the SMILES notation for methyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate?
The canonical SMILES for methyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate is COC(=O)CCCCCC(NS(=O)(=O)c1ccc(OC)cc1)c1ccc(F)cc1.
What is the InChIKey of methyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate?
The InChIKey is YBOHQOCMHSNZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO5S/c1-27-18-12-14-19(15-13-18)29(25,26)23-20(16-8-10-17(22)11-9-16)6-4-3-5-7-21(24)28-2/h8-15,20,23H,3-7H2,1-2H3.
What are the key properties of methyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate?
methyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate has a molecular weight of 423.51 g/mol, XLogP of 3.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate is sourced from PubChem (CID 139616866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).