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

C21H25F4NO4S2 — CID 67579333

IUPACmethyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoate
SMILESCOC(=O)CCCc1ccc(C(CCCCC(F)(F)F)NS(=O)(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C21H25F4NO4S2/c1-30-20(27)7-4-5-16-10-13-19(31-16)18(6-2-3-14-21(23,24)25)26-32(28,29)17-11-8-15(22)9-12-17/h8-13,18,26H,2-7,14H2,1H3
InChIKeyIEQQYWBQZUSSEG-UHFFFAOYSA-N
MW495.56 g/mol
LogP5.53
Rot. Bonds12

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

methyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoate (PubChem CID 67579333) has the molecular formula C21H25F4NO4S2 and a molecular weight of 495.56 g/mol. Its IUPAC name is methyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoate
PubChem CID67579333
Molecular FormulaC21H25F4NO4S2
Molecular Weight495.56 g/mol
Exact Mass495.12
IUPAC Namemethyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoate
SMILESCOC(=O)CCCc1ccc(C(CCCCC(F)(F)F)NS(=O)(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C21H25F4NO4S2/c1-30-20(27)7-4-5-16-10-13-19(31-16)18(6-2-3-14-21(23,24)25)26-32(28,29)17-11-8-15(22)9-12-17/h8-13,18,26H,2-7,14H2,1H3
InChIKeyIEQQYWBQZUSSEG-UHFFFAOYSA-N
XLogP5.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoate?
The IUPAC name of methyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoate (CID 67579333) is methyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoate.
What is the SMILES notation for methyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoate?
The canonical SMILES for methyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoate is COC(=O)CCCc1ccc(C(CCCCC(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]hexyl]thiophen-2-yl]butanoate?
The InChIKey is IEQQYWBQZUSSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4NO4S2/c1-30-20(27)7-4-5-16-10-13-19(31-16)18(6-2-3-14-21(23,24)25)26-32(28,29)17-11-8-15(22)9-12-17/h8-13,18,26H,2-7,14H2,1H3.
What are the key properties of methyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoate?
methyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoate has a molecular weight of 495.56 g/mol, XLogP of 5.53, 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]hexyl]thiophen-2-yl]butanoate is sourced from PubChem (CID 67579333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).