methyl 8-[(3-chlorophenyl)sulfonylamino]-8-(4-fluorophenyl)octanoate

C21H25ClFNO4S — CID 139616847

IUPACmethyl 8-[(3-chlorophenyl)sulfonylamino]-8-(4-fluorophenyl)octanoate
SMILESCOC(=O)CCCCCCC(NS(=O)(=O)c1cccc(Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C21H25ClFNO4S/c1-28-21(25)10-5-3-2-4-9-20(16-11-13-18(23)14-12-16)24-29(26,27)19-8-6-7-17(22)15-19/h6-8,11-15,20,24H,2-5,9-10H2,1H3
InChIKeySNGAEDYUDGECDL-UHFFFAOYSA-N
MW441.95 g/mol
LogP5.01
Rot. Bonds11

About methyl 8-[(3-chlorophenyl)sulfonylamino]-8-(4-fluorophenyl)octanoate

methyl 8-[(3-chlorophenyl)sulfonylamino]-8-(4-fluorophenyl)octanoate (PubChem CID 139616847) has the molecular formula C21H25ClFNO4S and a molecular weight of 441.95 g/mol. Its IUPAC name is methyl 8-[(3-chlorophenyl)sulfonylamino]-8-(4-fluorophenyl)octanoate.

Molecular Properties

Compound Namemethyl 8-[(3-chlorophenyl)sulfonylamino]-8-(4-fluorophenyl)octanoate
PubChem CID139616847
Molecular FormulaC21H25ClFNO4S
Molecular Weight441.95 g/mol
Exact Mass441.12
IUPAC Namemethyl 8-[(3-chlorophenyl)sulfonylamino]-8-(4-fluorophenyl)octanoate
SMILESCOC(=O)CCCCCCC(NS(=O)(=O)c1cccc(Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C21H25ClFNO4S/c1-28-21(25)10-5-3-2-4-9-20(16-11-13-18(23)14-12-16)24-29(26,27)19-8-6-7-17(22)15-19/h6-8,11-15,20,24H,2-5,9-10H2,1H3
InChIKeySNGAEDYUDGECDL-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

3-[2-[(4-Chlorophenyl)sulphonylamino]ethyl]-5-[(4-fluorophenyl)methyl]benzenepropanoic acid
CID 9891134
3-[3-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]-5-[(3-fluorophenyl)methyl]phenyl]propanoic acid
CID 44305385
3-(4-Chlorophenyl)-2-{[(4-methylphenyl)sulfonyl]amino}propanoic acid
CID 2766962
4-[4-[1-[(4-Chlorophenyl)sulfonylamino]-5,5,6,6,6-pentafluorohexyl]phenyl]butanoic acid
CID 44214451
Methyl 2-{[(2-chlorophenyl)sulfonyl]amino}-2-phenylacetate
CID 2765075
3-[(3-Chloro-4-fluorophenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid
CID 25037765
3-[3-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]-5-[2-(4-fluorophenyl)ethyl]phenyl]propanoic acid
CID 44211702
4-[4-[1-[(4-Chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]butanoic acid
CID 9911673
4-[4-[[(4-Chlorophenyl)sulfonylamino]-phenylmethyl]phenyl]butanoic acid
CID 10411178
4-[4-[1-(4-Chlorophenylsulfonylamino)-2-phenylethyl]phenyl]butyric Acid
CID 11798102
2-(4-Chloro-benzenesulfonylamino)-3-Phenyl-propionic acid methyl ester
CID 3330873
4-chloro-N-[(4-fluorophenyl)sulfonyl]phenylalanine
CID 2910381

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(3-chlorophenyl)sulfonylamino]-8-(4-fluorophenyl)octanoate?
The IUPAC name of methyl 8-[(3-chlorophenyl)sulfonylamino]-8-(4-fluorophenyl)octanoate (CID 139616847) is methyl 8-[(3-chlorophenyl)sulfonylamino]-8-(4-fluorophenyl)octanoate.
What is the SMILES notation for methyl 8-[(3-chlorophenyl)sulfonylamino]-8-(4-fluorophenyl)octanoate?
The canonical SMILES for methyl 8-[(3-chlorophenyl)sulfonylamino]-8-(4-fluorophenyl)octanoate is COC(=O)CCCCCCC(NS(=O)(=O)c1cccc(Cl)c1)c1ccc(F)cc1.
What is the InChIKey of methyl 8-[(3-chlorophenyl)sulfonylamino]-8-(4-fluorophenyl)octanoate?
The InChIKey is SNGAEDYUDGECDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFNO4S/c1-28-21(25)10-5-3-2-4-9-20(16-11-13-18(23)14-12-16)24-29(26,27)19-8-6-7-17(22)15-19/h6-8,11-15,20,24H,2-5,9-10H2,1H3.
What are the key properties of methyl 8-[(3-chlorophenyl)sulfonylamino]-8-(4-fluorophenyl)octanoate?
methyl 8-[(3-chlorophenyl)sulfonylamino]-8-(4-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-[(3-chlorophenyl)sulfonylamino]-8-(4-fluorophenyl)octanoate is sourced from PubChem (CID 139616847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).