methyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]butanoate

C22H27F4NO4S2 — CID 67579174

IUPACmethyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]butanoate
SMILESCOC(=O)CCCc1ccc(C(CCCC(C)C(F)(F)F)NS(=O)(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C22H27F4NO4S2/c1-15(22(24,25)26)5-3-7-19(27-33(29,30)18-12-9-16(23)10-13-18)20-14-11-17(32-20)6-4-8-21(28)31-2/h9-15,19,27H,3-8H2,1-2H3
InChIKeyAMCHVPWGHZOTOQ-UHFFFAOYSA-N
MW509.59 g/mol
LogP5.77
Rot. Bonds12

About methyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]butanoate

methyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]butanoate (PubChem CID 67579174) has the molecular formula C22H27F4NO4S2 and a molecular weight of 509.59 g/mol. Its IUPAC name is methyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]butanoate
PubChem CID67579174
Molecular FormulaC22H27F4NO4S2
Molecular Weight509.59 g/mol
Exact Mass509.13
IUPAC Namemethyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]butanoate
SMILESCOC(=O)CCCc1ccc(C(CCCC(C)C(F)(F)F)NS(=O)(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C22H27F4NO4S2/c1-15(22(24,25)26)5-3-7-19(27-33(29,30)18-12-9-16(23)10-13-18)20-14-11-17(32-20)6-4-8-21(28)31-2/h9-15,19,27H,3-8H2,1-2H3
InChIKeyAMCHVPWGHZOTOQ-UHFFFAOYSA-N
XLogP5.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]butanoate?
The IUPAC name of methyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]butanoate (CID 67579174) is methyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]butanoate.
What is the SMILES notation for methyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]butanoate?
The canonical SMILES for methyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]butanoate is COC(=O)CCCc1ccc(C(CCCC(C)C(F)(F)F)NS(=O)(=O)c2ccc(F)cc2)s1.
What is the InChIKey of methyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]butanoate?
The InChIKey is AMCHVPWGHZOTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F4NO4S2/c1-15(22(24,25)26)5-3-7-19(27-33(29,30)18-12-9-16(23)10-13-18)20-14-11-17(32-20)6-4-8-21(28)31-2/h9-15,19,27H,3-8H2,1-2H3.
What are the key properties of methyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]butanoate?
methyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]butanoate has a molecular weight of 509.59 g/mol, XLogP of 5.77, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]butanoate is sourced from PubChem (CID 67579174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).