4-[5-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoic acid

C20H25F2NO4S2 — CID 67579857

IUPAC4-[5-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoic acid
SMILESO=C(O)CCCc1ccc(C(CCCCCF)NS(=O)(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C20H25F2NO4S2/c21-14-3-1-2-6-18(19-13-10-16(28-19)5-4-7-20(24)25)23-29(26,27)17-11-8-15(22)9-12-17/h8-13,18,23H,1-7,14H2,(H,24,25)
InChIKeyJLVBLNFAFJEPOS-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.84
Rot. Bonds13

About 4-[5-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoic acid

4-[5-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoic acid (PubChem CID 67579857) has the molecular formula C20H25F2NO4S2 and a molecular weight of 445.55 g/mol. Its IUPAC name is 4-[5-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoic acid
PubChem CID67579857
Molecular FormulaC20H25F2NO4S2
Molecular Weight445.55 g/mol
Exact Mass445.12
IUPAC Name4-[5-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoic acid
SMILESO=C(O)CCCc1ccc(C(CCCCCF)NS(=O)(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C20H25F2NO4S2/c21-14-3-1-2-6-18(19-13-10-16(28-19)5-4-7-20(24)25)23-29(26,27)17-11-8-15(22)9-12-17/h8-13,18,23H,1-7,14H2,(H,24,25)
InChIKeyJLVBLNFAFJEPOS-UHFFFAOYSA-N
XLogP4.84
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.84
H-Bond Donors ≤ 52
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 4-[5-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoic acid?
The IUPAC name of 4-[5-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoic acid (CID 67579857) is 4-[5-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoic acid?
The canonical SMILES for 4-[5-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoic acid is O=C(O)CCCc1ccc(C(CCCCCF)NS(=O)(=O)c2ccc(F)cc2)s1.
What is the InChIKey of 4-[5-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoic acid?
The InChIKey is JLVBLNFAFJEPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2NO4S2/c21-14-3-1-2-6-18(19-13-10-16(28-19)5-4-7-20(24)25)23-29(26,27)17-11-8-15(22)9-12-17/h8-13,18,23H,1-7,14H2,(H,24,25).
What are the key properties of 4-[5-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoic acid?
4-[5-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoic acid has a molecular weight of 445.55 g/mol, XLogP of 4.84, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoic acid is sourced from PubChem (CID 67579857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).