methyl 8-[(4-chlorophenyl)sulfonylamino]-8-(2-fluorophenyl)octanoate

C21H25ClFNO4S — CID 139616768

IUPACmethyl 8-[(4-chlorophenyl)sulfonylamino]-8-(2-fluorophenyl)octanoate
SMILESCOC(=O)CCCCCCC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1F
InChIInChI=1S/C21H25ClFNO4S/c1-28-21(25)11-5-3-2-4-10-20(18-8-6-7-9-19(18)23)24-29(26,27)17-14-12-16(22)13-15-17/h6-9,12-15,20,24H,2-5,10-11H2,1H3
InChIKeyOEPYRMRAODUNLT-UHFFFAOYSA-N
MW441.95 g/mol
LogP5.01
Rot. Bonds11

About methyl 8-[(4-chlorophenyl)sulfonylamino]-8-(2-fluorophenyl)octanoate

methyl 8-[(4-chlorophenyl)sulfonylamino]-8-(2-fluorophenyl)octanoate (PubChem CID 139616768) has the molecular formula C21H25ClFNO4S and a molecular weight of 441.95 g/mol. Its IUPAC name is methyl 8-[(4-chlorophenyl)sulfonylamino]-8-(2-fluorophenyl)octanoate.

Molecular Properties

Compound Namemethyl 8-[(4-chlorophenyl)sulfonylamino]-8-(2-fluorophenyl)octanoate
PubChem CID139616768
Molecular FormulaC21H25ClFNO4S
Molecular Weight441.95 g/mol
Exact Mass441.12
IUPAC Namemethyl 8-[(4-chlorophenyl)sulfonylamino]-8-(2-fluorophenyl)octanoate
SMILESCOC(=O)CCCCCCC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1F
InChIInChI=1S/C21H25ClFNO4S/c1-28-21(25)11-5-3-2-4-10-20(18-8-6-7-9-19(18)23)24-29(26,27)17-14-12-16(22)13-15-17/h6-9,12-15,20,24H,2-5,10-11H2,1H3
InChIKeyOEPYRMRAODUNLT-UHFFFAOYSA-N
XLogP5.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.95
LogP ≤ 55.01
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

Daltroban
CID 54343
3-[2-[(4-Chlorophenyl)sulphonylamino]ethyl]-5-[(4-fluorophenyl)methyl]benzenepropanoic acid
CID 9891134
3-[3-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]-5-[1-(4-fluorophenyl)ethyl]phenyl]propanoic acid
CID 19962396
3-[3-Benzyl-5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 44305299
3-[3-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]-5-[(3-fluorophenyl)methyl]phenyl]propanoic acid
CID 44305385
3-[3-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 10546960
2-{[(4-Chlorophenyl)sulfonyl]amino}-3-phenylpropanoic acid
CID 2765042
3-(4-Chlorophenyl)-2-{[(4-methylphenyl)sulfonyl]amino}propanoic acid
CID 2766962
(S)-2-(4-chlorophenylsulfonamido)-2-phenylacetic acid
CID 737241
((4-Chloro-3-(trifluoromethyl)phenyl)sulfonyl)phenylalanine
CID 3293557
4-[4-[1-[(4-Chlorophenyl)sulfonylamino]-5,5,6,6,6-pentafluorohexyl]phenyl]butanoic acid
CID 44214451
(2R)-2-[(4-chlorophenyl)sulfonylamino]-2-phenylacetic acid
CID 737242

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(4-chlorophenyl)sulfonylamino]-8-(2-fluorophenyl)octanoate?
The IUPAC name of methyl 8-[(4-chlorophenyl)sulfonylamino]-8-(2-fluorophenyl)octanoate (CID 139616768) is methyl 8-[(4-chlorophenyl)sulfonylamino]-8-(2-fluorophenyl)octanoate.
What is the SMILES notation for methyl 8-[(4-chlorophenyl)sulfonylamino]-8-(2-fluorophenyl)octanoate?
The canonical SMILES for methyl 8-[(4-chlorophenyl)sulfonylamino]-8-(2-fluorophenyl)octanoate is COC(=O)CCCCCCC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1F.
What is the InChIKey of methyl 8-[(4-chlorophenyl)sulfonylamino]-8-(2-fluorophenyl)octanoate?
The InChIKey is OEPYRMRAODUNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFNO4S/c1-28-21(25)11-5-3-2-4-10-20(18-8-6-7-9-19(18)23)24-29(26,27)17-14-12-16(22)13-15-17/h6-9,12-15,20,24H,2-5,10-11H2,1H3.
What are the key properties of methyl 8-[(4-chlorophenyl)sulfonylamino]-8-(2-fluorophenyl)octanoate?
methyl 8-[(4-chlorophenyl)sulfonylamino]-8-(2-fluorophenyl)octanoate has a molecular weight of 441.95 g/mol, XLogP of 5.01, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(4-chlorophenyl)sulfonylamino]-8-(2-fluorophenyl)octanoate is sourced from PubChem (CID 139616768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).