2-[5-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid

C18H20ClN3O4S — CID 53414259

IUPAC2-[5-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cn3)CC2)cc1CC(=O)O
InChIInChI=1S/C18H20ClN3O4S/c1-13-2-4-16(10-14(13)11-18(23)24)27(25,26)22-8-6-21(7-9-22)17-5-3-15(19)12-20-17/h2-5,10,12H,6-9,11H2,1H3,(H,23,24)
InChIKeyLJJRGQRUIZTKRH-UHFFFAOYSA-N
MW409.90 g/mol
LogP2.18
Rot. Bonds5

About 2-[5-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid

2-[5-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid (PubChem CID 53414259) has the molecular formula C18H20ClN3O4S and a molecular weight of 409.90 g/mol. Its IUPAC name is 2-[5-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
PubChem CID53414259
Molecular FormulaC18H20ClN3O4S
Molecular Weight409.90 g/mol
Exact Mass409.09
IUPAC Name2-[5-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cn3)CC2)cc1CC(=O)O
InChIInChI=1S/C18H20ClN3O4S/c1-13-2-4-16(10-14(13)11-18(23)24)27(25,26)22-8-6-21(7-9-22)17-5-3-15(19)12-20-17/h2-5,10,12H,6-9,11H2,1H3,(H,23,24)
InChIKeyLJJRGQRUIZTKRH-UHFFFAOYSA-N
XLogP2.18
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The IUPAC name of 2-[5-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid (CID 53414259) is 2-[5-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[5-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[5-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid is Cc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cn3)CC2)cc1CC(=O)O.
What is the InChIKey of 2-[5-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The InChIKey is LJJRGQRUIZTKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4S/c1-13-2-4-16(10-14(13)11-18(23)24)27(25,26)22-8-6-21(7-9-22)17-5-3-15(19)12-20-17/h2-5,10,12H,6-9,11H2,1H3,(H,23,24).
What are the key properties of 2-[5-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
2-[5-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid has a molecular weight of 409.90 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid is sourced from PubChem (CID 53414259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).