2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetic acid

C12H17N3O4S2 — CID 8891248

IUPAC2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetic acid
SMILESCN1CCN(S(=O)(=O)c2ccc(SCC(=O)O)nc2)CC1
InChIInChI=1S/C12H17N3O4S2/c1-14-4-6-15(7-5-14)21(18,19)10-2-3-11(13-8-10)20-9-12(16)17/h2-3,8H,4-7,9H2,1H3,(H,16,17)
InChIKeySHKJXARLHJISEG-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.19
Rot. Bonds5

About 2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetic acid

2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 8891248) has the molecular formula C12H17N3O4S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetic acid
PubChem CID8891248
Molecular FormulaC12H17N3O4S2
Molecular Weight331.42 g/mol
Exact Mass331.07
IUPAC Name2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetic acid
SMILESCN1CCN(S(=O)(=O)c2ccc(SCC(=O)O)nc2)CC1
InChIInChI=1S/C12H17N3O4S2/c1-14-4-6-15(7-5-14)21(18,19)10-2-3-11(13-8-10)20-9-12(16)17/h2-3,8H,4-7,9H2,1H3,(H,16,17)
InChIKeySHKJXARLHJISEG-UHFFFAOYSA-N
XLogP0.19
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetic acid (CID 8891248) is 2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetic acid is CN1CCN(S(=O)(=O)c2ccc(SCC(=O)O)nc2)CC1.
What is the InChIKey of 2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is SHKJXARLHJISEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S2/c1-14-4-6-15(7-5-14)21(18,19)10-2-3-11(13-8-10)20-9-12(16)17/h2-3,8H,4-7,9H2,1H3,(H,16,17).
What are the key properties of 2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetic acid?
2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 331.42 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 8891248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).