methyl 4-[4-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate

C23H29F2NO4S — CID 67580320

IUPACmethyl 4-[4-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(CCCCCF)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H29F2NO4S/c1-30-23(27)8-5-6-18-9-11-19(12-10-18)22(7-3-2-4-17-24)26-31(28,29)21-15-13-20(25)14-16-21/h9-16,22,26H,2-8,17H2,1H3
InChIKeyUWFCKTVDNNKPLZ-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.87
Rot. Bonds13

About methyl 4-[4-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate

methyl 4-[4-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate (PubChem CID 67580320) has the molecular formula C23H29F2NO4S and a molecular weight of 453.55 g/mol. Its IUPAC name is methyl 4-[4-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate
PubChem CID67580320
Molecular FormulaC23H29F2NO4S
Molecular Weight453.55 g/mol
Exact Mass453.18
IUPAC Namemethyl 4-[4-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(CCCCCF)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H29F2NO4S/c1-30-23(27)8-5-6-18-9-11-19(12-10-18)22(7-3-2-4-17-24)26-31(28,29)21-15-13-20(25)14-16-21/h9-16,22,26H,2-8,17H2,1H3
InChIKeyUWFCKTVDNNKPLZ-UHFFFAOYSA-N
XLogP4.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.87
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate (CID 67580320) is methyl 4-[4-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate is COC(=O)CCCc1ccc(C(CCCCCF)NS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[4-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate?
The InChIKey is UWFCKTVDNNKPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2NO4S/c1-30-23(27)8-5-6-18-9-11-19(12-10-18)22(7-3-2-4-17-24)26-31(28,29)21-15-13-20(25)14-16-21/h9-16,22,26H,2-8,17H2,1H3.
What are the key properties of methyl 4-[4-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate?
methyl 4-[4-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate has a molecular weight of 453.55 g/mol, XLogP of 4.87, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate is sourced from PubChem (CID 67580320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).