methyl 9-[(3-methylphenyl)sulfonylamino]-9-phenylnonanoate

C23H31NO4S — CID 139616897

IUPACmethyl 9-[(3-methylphenyl)sulfonylamino]-9-phenylnonanoate
SMILESCOC(=O)CCCCCCCC(NS(=O)(=O)c1cccc(C)c1)c1ccccc1
InChIInChI=1S/C23H31NO4S/c1-19-12-11-15-21(18-19)29(26,27)24-22(20-13-7-6-8-14-20)16-9-4-3-5-10-17-23(25)28-2/h6-8,11-15,18,22,24H,3-5,9-10,16-17H2,1-2H3
InChIKeyRKBWLCJTDHCYNG-UHFFFAOYSA-N
MW417.57 g/mol
LogP4.92
Rot. Bonds12

About methyl 9-[(3-methylphenyl)sulfonylamino]-9-phenylnonanoate

methyl 9-[(3-methylphenyl)sulfonylamino]-9-phenylnonanoate (PubChem CID 139616897) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is methyl 9-[(3-methylphenyl)sulfonylamino]-9-phenylnonanoate.

Molecular Properties

Compound Namemethyl 9-[(3-methylphenyl)sulfonylamino]-9-phenylnonanoate
PubChem CID139616897
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Namemethyl 9-[(3-methylphenyl)sulfonylamino]-9-phenylnonanoate
SMILESCOC(=O)CCCCCCCC(NS(=O)(=O)c1cccc(C)c1)c1ccccc1
InChIInChI=1S/C23H31NO4S/c1-19-12-11-15-21(18-19)29(26,27)24-22(20-13-7-6-8-14-20)16-9-4-3-5-10-17-23(25)28-2/h6-8,11-15,18,22,24H,3-5,9-10,16-17H2,1-2H3
InChIKeyRKBWLCJTDHCYNG-UHFFFAOYSA-N
XLogP4.92
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 54.92
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 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate
CID 139616966
methyl 9-[(4-methoxyphenyl)sulfonylamino]-9-phenylnonanoate
CID 139616851
methyl 8-[(2-methylphenyl)sulfonylamino]-8-phenyloctanoate
CID 139616772
methyl 8-(4-fluorophenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]octanoate
CID 139616929
methyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate
CID 139616866
methyl 7-amino-7-phenylheptanoate
CID 139616773
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
methyl 8-methoxy-8-phenyloctanoate
CID 170851952
3-methyl-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 2423667
methyl 4-[4-[1-(benzenesulfonamido)-2-phenylethyl]phenyl]butanoate
CID 23353880
(2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid
CID 2422440

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(3-methylphenyl)sulfonylamino]-9-phenylnonanoate?
The IUPAC name of methyl 9-[(3-methylphenyl)sulfonylamino]-9-phenylnonanoate (CID 139616897) is methyl 9-[(3-methylphenyl)sulfonylamino]-9-phenylnonanoate.
What is the SMILES notation for methyl 9-[(3-methylphenyl)sulfonylamino]-9-phenylnonanoate?
The canonical SMILES for methyl 9-[(3-methylphenyl)sulfonylamino]-9-phenylnonanoate is COC(=O)CCCCCCCC(NS(=O)(=O)c1cccc(C)c1)c1ccccc1.
What is the InChIKey of methyl 9-[(3-methylphenyl)sulfonylamino]-9-phenylnonanoate?
The InChIKey is RKBWLCJTDHCYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-19-12-11-15-21(18-19)29(26,27)24-22(20-13-7-6-8-14-20)16-9-4-3-5-10-17-23(25)28-2/h6-8,11-15,18,22,24H,3-5,9-10,16-17H2,1-2H3.
What are the key properties of methyl 9-[(3-methylphenyl)sulfonylamino]-9-phenylnonanoate?
methyl 9-[(3-methylphenyl)sulfonylamino]-9-phenylnonanoate has a molecular weight of 417.57 g/mol, XLogP of 4.92, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(3-methylphenyl)sulfonylamino]-9-phenylnonanoate is sourced from PubChem (CID 139616897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).