methyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate

C22H28FNO4S — CID 139616966

IUPACmethyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate
SMILESCOC(=O)CCCCCCCC(NS(=O)(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H28FNO4S/c1-28-22(25)13-9-4-2-3-8-12-21(18-10-6-5-7-11-18)24-29(26,27)20-16-14-19(23)15-17-20/h5-7,10-11,14-17,21,24H,2-4,8-9,12-13H2,1H3
InChIKeyROAZPZIDANQDLV-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.75
Rot. Bonds12

About methyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate

methyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate (PubChem CID 139616966) has the molecular formula C22H28FNO4S and a molecular weight of 421.53 g/mol. Its IUPAC name is methyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate.

Molecular Properties

Compound Namemethyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate
PubChem CID139616966
Molecular FormulaC22H28FNO4S
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Namemethyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate
SMILESCOC(=O)CCCCCCCC(NS(=O)(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H28FNO4S/c1-28-22(25)13-9-4-2-3-8-12-21(18-10-6-5-7-11-18)24-29(26,27)20-16-14-19(23)15-17-20/h5-7,10-11,14-17,21,24H,2-4,8-9,12-13H2,1H3
InChIKeyROAZPZIDANQDLV-UHFFFAOYSA-N
XLogP4.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate
CID 139616765
methyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate
CID 139616866
methyl 9-[(4-methoxyphenyl)sulfonylamino]-9-phenylnonanoate
CID 139616851
methyl 9-[(3-methylphenyl)sulfonylamino]-9-phenylnonanoate
CID 139616897
methyl 8-(4-fluorophenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]octanoate
CID 139616929
7-(4-fluorophenyl)-7-[(4-methylphenyl)sulfonylamino]heptanoic acid
CID 139616882
methyl 8-[(2-methylphenyl)sulfonylamino]-8-phenyloctanoate
CID 139616772
methyl 4-[4-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate
CID 67579712
methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-3-(4-fluorophenyl)propyl]phenyl]butanoate
CID 23353815
methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate
CID 67579791
8-[(4-chlorophenyl)sulfonylamino]-8-(3-fluorophenyl)octanoic acid
CID 139616948
methyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate
CID 23353836

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate?
The IUPAC name of methyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate (CID 139616966) is methyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate.
What is the SMILES notation for methyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate?
The canonical SMILES for methyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate is COC(=O)CCCCCCCC(NS(=O)(=O)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of methyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate?
The InChIKey is ROAZPZIDANQDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO4S/c1-28-22(25)13-9-4-2-3-8-12-21(18-10-6-5-7-11-18)24-29(26,27)20-16-14-19(23)15-17-20/h5-7,10-11,14-17,21,24H,2-4,8-9,12-13H2,1H3.
What are the key properties of methyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate?
methyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate has a molecular weight of 421.53 g/mol, XLogP of 4.75, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate is sourced from PubChem (CID 139616966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).