methyl 3-[5-[1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]propanoate

C21H28FNO4S2 — CID 139712790

IUPACmethyl 3-[5-[1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]propanoate
SMILESCOC(=O)CCc1ccc(C(CCCC(C)C)NS(=O)(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C21H28FNO4S2/c1-15(2)5-4-6-19(20-13-9-17(28-20)10-14-21(24)27-3)23-29(25,26)18-11-7-16(22)8-12-18/h7-9,11-13,15,19,23H,4-6,10,14H2,1-3H3
InChIKeyHESKPLUAMJTXBC-UHFFFAOYSA-N
MW441.59 g/mol
LogP4.84
Rot. Bonds11

About methyl 3-[5-[1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]propanoate

methyl 3-[5-[1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]propanoate (PubChem CID 139712790) has the molecular formula C21H28FNO4S2 and a molecular weight of 441.59 g/mol. Its IUPAC name is methyl 3-[5-[1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]propanoate
PubChem CID139712790
Molecular FormulaC21H28FNO4S2
Molecular Weight441.59 g/mol
Exact Mass441.14
IUPAC Namemethyl 3-[5-[1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]propanoate
SMILESCOC(=O)CCc1ccc(C(CCCC(C)C)NS(=O)(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C21H28FNO4S2/c1-15(2)5-4-6-19(20-13-9-17(28-20)10-14-21(24)27-3)23-29(25,26)18-11-7-16(22)8-12-18/h7-9,11-13,15,19,23H,4-6,10,14H2,1-3H3
InChIKeyHESKPLUAMJTXBC-UHFFFAOYSA-N
XLogP4.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]propanoate?
The IUPAC name of methyl 3-[5-[1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]propanoate (CID 139712790) is methyl 3-[5-[1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]propanoate.
What is the SMILES notation for methyl 3-[5-[1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]propanoate?
The canonical SMILES for methyl 3-[5-[1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]propanoate is COC(=O)CCc1ccc(C(CCCC(C)C)NS(=O)(=O)c2ccc(F)cc2)s1.
What is the InChIKey of methyl 3-[5-[1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]propanoate?
The InChIKey is HESKPLUAMJTXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO4S2/c1-15(2)5-4-6-19(20-13-9-17(28-20)10-14-21(24)27-3)23-29(25,26)18-11-7-16(22)8-12-18/h7-9,11-13,15,19,23H,4-6,10,14H2,1-3H3.
What are the key properties of methyl 3-[5-[1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]propanoate?
methyl 3-[5-[1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]propanoate has a molecular weight of 441.59 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[1-[(4-fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]propanoate is sourced from PubChem (CID 139712790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).