methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate

C21H27NO4S — CID 139616765

IUPACmethyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate
SMILESCOC(=O)CCCCCC(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C21H27NO4S/c1-17-13-15-19(16-14-17)27(24,25)22-20(18-9-5-3-6-10-18)11-7-4-8-12-21(23)26-2/h3,5-6,9-10,13-16,20,22H,4,7-8,11-12H2,1-2H3
InChIKeyCOQNVEMXWKJSLH-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.14
Rot. Bonds10

About methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate

methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate (PubChem CID 139616765) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate.

Molecular Properties

Compound Namemethyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate
PubChem CID139616765
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Namemethyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate
SMILESCOC(=O)CCCCCC(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C21H27NO4S/c1-17-13-15-19(16-14-17)27(24,25)22-20(18-9-5-3-6-10-18)11-7-4-8-12-21(23)26-2/h3,5-6,9-10,13-16,20,22H,4,7-8,11-12H2,1-2H3
InChIKeyCOQNVEMXWKJSLH-UHFFFAOYSA-N
XLogP4.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.14
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 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate
CID 139616966
methyl 9-[(4-methoxyphenyl)sulfonylamino]-9-phenylnonanoate
CID 139616851
methyl 9-[(3-methylphenyl)sulfonylamino]-9-phenylnonanoate
CID 139616897
methyl 8-[(2-methylphenyl)sulfonylamino]-8-phenyloctanoate
CID 139616772
7-(4-fluorophenyl)-7-[(4-methylphenyl)sulfonylamino]heptanoic acid
CID 139616882
methyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate
CID 139616866
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192
N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide
CID 4961653
[2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl] propanoate
CID 122211844
methyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate
CID 23353836
ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate
CID 102079264
N-(2-amino-1-phenylethyl)-4-methylbenzenesulfonamide
CID 18003405

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate?
The IUPAC name of methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate (CID 139616765) is methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate.
What is the SMILES notation for methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate?
The canonical SMILES for methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate is COC(=O)CCCCCC(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate?
The InChIKey is COQNVEMXWKJSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-17-13-15-19(16-14-17)27(24,25)22-20(18-9-5-3-6-10-18)11-7-4-8-12-21(23)26-2/h3,5-6,9-10,13-16,20,22H,4,7-8,11-12H2,1-2H3.
What are the key properties of methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate?
methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate has a molecular weight of 389.52 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate is sourced from PubChem (CID 139616765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).