methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate

C23H29ClFNO4S — CID 67579791

IUPACmethyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(CCCCCF)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H29ClFNO4S/c1-30-23(27)8-5-6-18-9-11-19(12-10-18)22(7-3-2-4-17-25)26-31(28,29)21-15-13-20(24)14-16-21/h9-16,22,26H,2-8,17H2,1H3
InChIKeyPCFWSXVYFVNQFE-UHFFFAOYSA-N
MW470.01 g/mol
LogP5.39
Rot. Bonds13

About methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate

methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate (PubChem CID 67579791) has the molecular formula C23H29ClFNO4S and a molecular weight of 470.01 g/mol. Its IUPAC name is methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate
PubChem CID67579791
Molecular FormulaC23H29ClFNO4S
Molecular Weight470.01 g/mol
Exact Mass469.15
IUPAC Namemethyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(CCCCCF)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H29ClFNO4S/c1-30-23(27)8-5-6-18-9-11-19(12-10-18)22(7-3-2-4-17-25)26-31(28,29)21-15-13-20(24)14-16-21/h9-16,22,26H,2-8,17H2,1H3
InChIKeyPCFWSXVYFVNQFE-UHFFFAOYSA-N
XLogP5.39
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.01
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate with MolForge

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Related Compounds

methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-3-(4-fluorophenyl)propyl]phenyl]butanoate
CID 23353815
methyl 5-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]pentanoate
CID 23353761
methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-cyclohexylpentyl]phenyl]butanoate
CID 10602029
ethyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]hexyl]phenyl]butanoate
CID 23353907
methyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate
CID 23353836
4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-phenylhexyl]phenyl]butanoic acid
CID 23353783
methyl 4-[4-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate
CID 67579712
methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-pyridin-3-ylmethyl]phenyl]butanoate
CID 10790087
methyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate
CID 139616866
methyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate
CID 139616966
methyl 4-[4-[1-(benzenesulfonamido)-2-phenylethyl]phenyl]butanoate
CID 23353880
ethyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]phenyl]butanoate
CID 23353743

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate (CID 67579791) is methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate is COC(=O)CCCc1ccc(C(CCCCCF)NS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate?
The InChIKey is PCFWSXVYFVNQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFNO4S/c1-30-23(27)8-5-6-18-9-11-19(12-10-18)22(7-3-2-4-17-25)26-31(28,29)21-15-13-20(24)14-16-21/h9-16,22,26H,2-8,17H2,1H3.
What are the key properties of methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate?
methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate has a molecular weight of 470.01 g/mol, XLogP of 5.39, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate is sourced from PubChem (CID 67579791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).