methyl 8-[(2-methylphenyl)sulfonylamino]-8-phenyloctanoate

C22H29NO4S — CID 139616772

IUPACmethyl 8-[(2-methylphenyl)sulfonylamino]-8-phenyloctanoate
SMILESCOC(=O)CCCCCCC(NS(=O)(=O)c1ccccc1C)c1ccccc1
InChIInChI=1S/C22H29NO4S/c1-18-12-10-11-16-21(18)28(25,26)23-20(19-13-6-5-7-14-19)15-8-3-4-9-17-22(24)27-2/h5-7,10-14,16,20,23H,3-4,8-9,15,17H2,1-2H3
InChIKeyBPUSGSAMVFBDCM-UHFFFAOYSA-N
MW403.54 g/mol
LogP4.53
Rot. Bonds11

About methyl 8-[(2-methylphenyl)sulfonylamino]-8-phenyloctanoate

methyl 8-[(2-methylphenyl)sulfonylamino]-8-phenyloctanoate (PubChem CID 139616772) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is methyl 8-[(2-methylphenyl)sulfonylamino]-8-phenyloctanoate.

Molecular Properties

Compound Namemethyl 8-[(2-methylphenyl)sulfonylamino]-8-phenyloctanoate
PubChem CID139616772
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Namemethyl 8-[(2-methylphenyl)sulfonylamino]-8-phenyloctanoate
SMILESCOC(=O)CCCCCCC(NS(=O)(=O)c1ccccc1C)c1ccccc1
InChIInChI=1S/C22H29NO4S/c1-18-12-10-11-16-21(18)28(25,26)23-20(19-13-6-5-7-14-19)15-8-3-4-9-17-22(24)27-2/h5-7,10-14,16,20,23H,3-4,8-9,15,17H2,1-2H3
InChIKeyBPUSGSAMVFBDCM-UHFFFAOYSA-N
XLogP4.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 54.53
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-[(3-methylphenyl)sulfonylamino]-9-phenylnonanoate
CID 139616897
methyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate
CID 139616966
methyl 9-[(4-methoxyphenyl)sulfonylamino]-9-phenylnonanoate
CID 139616851
(3R)-3-[(2-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 726567
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
methyl 8-methoxy-8-phenyloctanoate
CID 170851952
methyl 7-amino-7-phenylheptanoate
CID 139616773
methyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate
CID 139616866
methyl 5-anilino-5-phenylpentanoate
CID 11818425
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate
CID 14003425
methyl 8-amino-7-phenyloctanoate
CID 10060632

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(2-methylphenyl)sulfonylamino]-8-phenyloctanoate?
The IUPAC name of methyl 8-[(2-methylphenyl)sulfonylamino]-8-phenyloctanoate (CID 139616772) is methyl 8-[(2-methylphenyl)sulfonylamino]-8-phenyloctanoate.
What is the SMILES notation for methyl 8-[(2-methylphenyl)sulfonylamino]-8-phenyloctanoate?
The canonical SMILES for methyl 8-[(2-methylphenyl)sulfonylamino]-8-phenyloctanoate is COC(=O)CCCCCCC(NS(=O)(=O)c1ccccc1C)c1ccccc1.
What is the InChIKey of methyl 8-[(2-methylphenyl)sulfonylamino]-8-phenyloctanoate?
The InChIKey is BPUSGSAMVFBDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-18-12-10-11-16-21(18)28(25,26)23-20(19-13-6-5-7-14-19)15-8-3-4-9-17-22(24)27-2/h5-7,10-14,16,20,23H,3-4,8-9,15,17H2,1-2H3.
What are the key properties of methyl 8-[(2-methylphenyl)sulfonylamino]-8-phenyloctanoate?
methyl 8-[(2-methylphenyl)sulfonylamino]-8-phenyloctanoate has a molecular weight of 403.54 g/mol, XLogP of 4.53, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(2-methylphenyl)sulfonylamino]-8-phenyloctanoate is sourced from PubChem (CID 139616772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).