2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid

C23H22FNO4S — CID 71603975

IUPAC2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid
SMILESO=C(O)Cc1cc(C2CCN(S(=O)(=O)c3ccccc3)CC2)c2cc(F)ccc2c1
InChIInChI=1S/C23H22FNO4S/c24-19-7-6-18-12-16(14-23(26)27)13-21(22(18)15-19)17-8-10-25(11-9-17)30(28,29)20-4-2-1-3-5-20/h1-7,12-13,15,17H,8-11,14H2,(H,26,27)
InChIKeyUVLLQCHNYUAHEP-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.17
Rot. Bonds5

About 2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid

2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid (PubChem CID 71603975) has the molecular formula C23H22FNO4S and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid
PubChem CID71603975
Molecular FormulaC23H22FNO4S
Molecular Weight427.50 g/mol
Exact Mass427.13
IUPAC Name2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid
SMILESO=C(O)Cc1cc(C2CCN(S(=O)(=O)c3ccccc3)CC2)c2cc(F)ccc2c1
InChIInChI=1S/C23H22FNO4S/c24-19-7-6-18-12-16(14-23(26)27)13-21(22(18)15-19)17-8-10-25(11-9-17)30(28,29)20-4-2-1-3-5-20/h1-7,12-13,15,17H,8-11,14H2,(H,26,27)
InChIKeyUVLLQCHNYUAHEP-UHFFFAOYSA-N
XLogP4.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid (CID 71603975) is 2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid is O=C(O)Cc1cc(C2CCN(S(=O)(=O)c3ccccc3)CC2)c2cc(F)ccc2c1.
What is the InChIKey of 2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid?
The InChIKey is UVLLQCHNYUAHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4S/c24-19-7-6-18-12-16(14-23(26)27)13-21(22(18)15-19)17-8-10-25(11-9-17)30(28,29)20-4-2-1-3-5-20/h1-7,12-13,15,17H,8-11,14H2,(H,26,27).
What are the key properties of 2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid?
2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid has a molecular weight of 427.50 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71603975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).