2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid

C19H20F2N2O4S — CID 11546033

IUPAC2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(S(=O)(=O)N2CCN(c3ccc(F)cc3F)CC2)c1
InChIInChI=1S/C19H20F2N2O4S/c1-13-8-14(11-19(24)25)10-16(9-13)28(26,27)23-6-4-22(5-7-23)18-3-2-15(20)12-17(18)21/h2-3,8-10,12H,4-7,11H2,1H3,(H,24,25)
InChIKeyRSPRPJGYJYMALU-UHFFFAOYSA-N
MW410.44 g/mol
LogP2.41
Rot. Bonds5

About 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid

2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid (PubChem CID 11546033) has the molecular formula C19H20F2N2O4S and a molecular weight of 410.44 g/mol. Its IUPAC name is 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
PubChem CID11546033
Molecular FormulaC19H20F2N2O4S
Molecular Weight410.44 g/mol
Exact Mass410.11
IUPAC Name2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(S(=O)(=O)N2CCN(c3ccc(F)cc3F)CC2)c1
InChIInChI=1S/C19H20F2N2O4S/c1-13-8-14(11-19(24)25)10-16(9-13)28(26,27)23-6-4-22(5-7-23)18-3-2-15(20)12-17(18)21/h2-3,8-10,12H,4-7,11H2,1H3,(H,24,25)
InChIKeyRSPRPJGYJYMALU-UHFFFAOYSA-N
XLogP2.41
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid?
The IUPAC name of 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid (CID 11546033) is 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid is Cc1cc(CC(=O)O)cc(S(=O)(=O)N2CCN(c3ccc(F)cc3F)CC2)c1.
What is the InChIKey of 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid?
The InChIKey is RSPRPJGYJYMALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O4S/c1-13-8-14(11-19(24)25)10-16(9-13)28(26,27)23-6-4-22(5-7-23)18-3-2-15(20)12-17(18)21/h2-3,8-10,12H,4-7,11H2,1H3,(H,24,25).
What are the key properties of 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid?
2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid has a molecular weight of 410.44 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid is sourced from PubChem (CID 11546033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).