2-[[4-[5-(4-chlorophenyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-3-methylbutanoic acid

C21H26ClN3O4S — CID 22646731

IUPAC2-[[4-[5-(4-chlorophenyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-3-methylbutanoic acid
SMILESCC(C)C(CS(=O)(=O)N1CCN(c2ccc(-c3ccc(Cl)cc3)cn2)CC1)C(=O)O
InChIInChI=1S/C21H26ClN3O4S/c1-15(2)19(21(26)27)14-30(28,29)25-11-9-24(10-12-25)20-8-5-17(13-23-20)16-3-6-18(22)7-4-16/h3-8,13,15,19H,9-12,14H2,1-2H3,(H,26,27)
InChIKeyAWMFHNBJTUDCBO-UHFFFAOYSA-N
MW451.98 g/mol
LogP3.21
Rot. Bonds7

About 2-[[4-[5-(4-chlorophenyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-3-methylbutanoic acid

2-[[4-[5-(4-chlorophenyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-3-methylbutanoic acid (PubChem CID 22646731) has the molecular formula C21H26ClN3O4S and a molecular weight of 451.98 g/mol. Its IUPAC name is 2-[[4-[5-(4-chlorophenyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[5-(4-chlorophenyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-3-methylbutanoic acid
PubChem CID22646731
Molecular FormulaC21H26ClN3O4S
Molecular Weight451.98 g/mol
Exact Mass451.13
IUPAC Name2-[[4-[5-(4-chlorophenyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-3-methylbutanoic acid
SMILESCC(C)C(CS(=O)(=O)N1CCN(c2ccc(-c3ccc(Cl)cc3)cn2)CC1)C(=O)O
InChIInChI=1S/C21H26ClN3O4S/c1-15(2)19(21(26)27)14-30(28,29)25-11-9-24(10-12-25)20-8-5-17(13-23-20)16-3-6-18(22)7-4-16/h3-8,13,15,19H,9-12,14H2,1-2H3,(H,26,27)
InChIKeyAWMFHNBJTUDCBO-UHFFFAOYSA-N
XLogP3.21
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(4-chlorophenyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-[5-(4-chlorophenyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-3-methylbutanoic acid (CID 22646731) is 2-[[4-[5-(4-chlorophenyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-[5-(4-chlorophenyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-[5-(4-chlorophenyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-3-methylbutanoic acid is CC(C)C(CS(=O)(=O)N1CCN(c2ccc(-c3ccc(Cl)cc3)cn2)CC1)C(=O)O.
What is the InChIKey of 2-[[4-[5-(4-chlorophenyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-3-methylbutanoic acid?
The InChIKey is AWMFHNBJTUDCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4S/c1-15(2)19(21(26)27)14-30(28,29)25-11-9-24(10-12-25)20-8-5-17(13-23-20)16-3-6-18(22)7-4-16/h3-8,13,15,19H,9-12,14H2,1-2H3,(H,26,27).
What are the key properties of 2-[[4-[5-(4-chlorophenyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-3-methylbutanoic acid?
2-[[4-[5-(4-chlorophenyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-3-methylbutanoic acid has a molecular weight of 451.98 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-(4-chlorophenyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-3-methylbutanoic acid is sourced from PubChem (CID 22646731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).