2-chloro-5-[4-[4-(furan-3-yl)phenyl]piperidin-1-yl]sulfonylbenzoic acid

C22H20ClNO5S — CID 171676449

IUPAC2-chloro-5-[4-[4-(furan-3-yl)phenyl]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCC(c3ccc(-c4ccoc4)cc3)CC2)ccc1Cl
InChIInChI=1S/C22H20ClNO5S/c23-21-6-5-19(13-20(21)22(25)26)30(27,28)24-10-7-17(8-11-24)15-1-3-16(4-2-15)18-9-12-29-14-18/h1-6,9,12-14,17H,7-8,10-11H2,(H,25,26)
InChIKeyRZTYBEJVPBEVQW-UHFFFAOYSA-N
MW445.92 g/mol
LogP4.87
Rot. Bonds5

About 2-chloro-5-[4-[4-(furan-3-yl)phenyl]piperidin-1-yl]sulfonylbenzoic acid

2-chloro-5-[4-[4-(furan-3-yl)phenyl]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 171676449) has the molecular formula C22H20ClNO5S and a molecular weight of 445.92 g/mol. Its IUPAC name is 2-chloro-5-[4-[4-(furan-3-yl)phenyl]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-5-[4-[4-(furan-3-yl)phenyl]piperidin-1-yl]sulfonylbenzoic acid
PubChem CID171676449
Molecular FormulaC22H20ClNO5S
Molecular Weight445.92 g/mol
Exact Mass445.08
IUPAC Name2-chloro-5-[4-[4-(furan-3-yl)phenyl]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCC(c3ccc(-c4ccoc4)cc3)CC2)ccc1Cl
InChIInChI=1S/C22H20ClNO5S/c23-21-6-5-19(13-20(21)22(25)26)30(27,28)24-10-7-17(8-11-24)15-1-3-16(4-2-15)18-9-12-29-14-18/h1-6,9,12-14,17H,7-8,10-11H2,(H,25,26)
InChIKeyRZTYBEJVPBEVQW-UHFFFAOYSA-N
XLogP4.87
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-[4-(furan-3-yl)phenyl]piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-chloro-5-[4-[4-(furan-3-yl)phenyl]piperidin-1-yl]sulfonylbenzoic acid (CID 171676449) is 2-chloro-5-[4-[4-(furan-3-yl)phenyl]piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-5-[4-[4-(furan-3-yl)phenyl]piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-chloro-5-[4-[4-(furan-3-yl)phenyl]piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1cc(S(=O)(=O)N2CCC(c3ccc(-c4ccoc4)cc3)CC2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[4-[4-(furan-3-yl)phenyl]piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is RZTYBEJVPBEVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5S/c23-21-6-5-19(13-20(21)22(25)26)30(27,28)24-10-7-17(8-11-24)15-1-3-16(4-2-15)18-9-12-29-14-18/h1-6,9,12-14,17H,7-8,10-11H2,(H,25,26).
What are the key properties of 2-chloro-5-[4-[4-(furan-3-yl)phenyl]piperidin-1-yl]sulfonylbenzoic acid?
2-chloro-5-[4-[4-(furan-3-yl)phenyl]piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 445.92 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-[4-(furan-3-yl)phenyl]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 171676449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).