4-[5-[1-[(4-fluorophenyl)sulfonylamino]-4-methylpentyl]thiophen-2-yl]butanoic acid

C20H26FNO4S2 — CID 10812409

IUPAC4-[5-[1-[(4-fluorophenyl)sulfonylamino]-4-methylpentyl]thiophen-2-yl]butanoic acid
SMILESCC(C)CCC(NS(=O)(=O)c1ccc(F)cc1)c1ccc(CCCC(=O)O)s1
InChIInChI=1S/C20H26FNO4S2/c1-14(2)6-12-18(19-13-9-16(27-19)4-3-5-20(23)24)22-28(25,26)17-10-7-15(21)8-11-17/h7-11,13-14,18,22H,3-6,12H2,1-2H3,(H,23,24)
InChIKeyTZALIIYLLGBJLO-UHFFFAOYSA-N
MW427.56 g/mol
LogP4.75
Rot. Bonds11

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

4-[5-[1-[(4-fluorophenyl)sulfonylamino]-4-methylpentyl]thiophen-2-yl]butanoic acid (PubChem CID 10812409) has the molecular formula C20H26FNO4S2 and a molecular weight of 427.56 g/mol. Its IUPAC name is 4-[5-[1-[(4-fluorophenyl)sulfonylamino]-4-methylpentyl]thiophen-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[1-[(4-fluorophenyl)sulfonylamino]-4-methylpentyl]thiophen-2-yl]butanoic acid
PubChem CID10812409
Molecular FormulaC20H26FNO4S2
Molecular Weight427.56 g/mol
Exact Mass427.13
IUPAC Name4-[5-[1-[(4-fluorophenyl)sulfonylamino]-4-methylpentyl]thiophen-2-yl]butanoic acid
SMILESCC(C)CCC(NS(=O)(=O)c1ccc(F)cc1)c1ccc(CCCC(=O)O)s1
InChIInChI=1S/C20H26FNO4S2/c1-14(2)6-12-18(19-13-9-16(27-19)4-3-5-20(23)24)22-28(25,26)17-10-7-15(21)8-11-17/h7-11,13-14,18,22H,3-6,12H2,1-2H3,(H,23,24)
InChIKeyTZALIIYLLGBJLO-UHFFFAOYSA-N
XLogP4.75
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-[(4-fluorophenyl)sulfonylamino]-4-methylpentyl]thiophen-2-yl]butanoic acid?
The IUPAC name of 4-[5-[1-[(4-fluorophenyl)sulfonylamino]-4-methylpentyl]thiophen-2-yl]butanoic acid (CID 10812409) is 4-[5-[1-[(4-fluorophenyl)sulfonylamino]-4-methylpentyl]thiophen-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-[1-[(4-fluorophenyl)sulfonylamino]-4-methylpentyl]thiophen-2-yl]butanoic acid?
The canonical SMILES for 4-[5-[1-[(4-fluorophenyl)sulfonylamino]-4-methylpentyl]thiophen-2-yl]butanoic acid is CC(C)CCC(NS(=O)(=O)c1ccc(F)cc1)c1ccc(CCCC(=O)O)s1.
What is the InChIKey of 4-[5-[1-[(4-fluorophenyl)sulfonylamino]-4-methylpentyl]thiophen-2-yl]butanoic acid?
The InChIKey is TZALIIYLLGBJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO4S2/c1-14(2)6-12-18(19-13-9-16(27-19)4-3-5-20(23)24)22-28(25,26)17-10-7-15(21)8-11-17/h7-11,13-14,18,22H,3-6,12H2,1-2H3,(H,23,24).
What are the key properties of 4-[5-[1-[(4-fluorophenyl)sulfonylamino]-4-methylpentyl]thiophen-2-yl]butanoic acid?
4-[5-[1-[(4-fluorophenyl)sulfonylamino]-4-methylpentyl]thiophen-2-yl]butanoic acid has a molecular weight of 427.56 g/mol, XLogP of 4.75, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-[(4-fluorophenyl)sulfonylamino]-4-methylpentyl]thiophen-2-yl]butanoic acid is sourced from PubChem (CID 10812409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).