2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid

C14H18N2O5S2 — CID 2458793

IUPAC2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C14H18N2O5S2/c17-13(10-22-11-14(18)19)15-6-8-16(9-7-15)23(20,21)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,18,19)
InChIKeyOBBNFKSBGUYBTK-UHFFFAOYSA-N
MW358.44 g/mol
LogP0.34
Rot. Bonds6

About 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid

2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid (PubChem CID 2458793) has the molecular formula C14H18N2O5S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
PubChem CID2458793
Molecular FormulaC14H18N2O5S2
Molecular Weight358.44 g/mol
Exact Mass358.07
IUPAC Name2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C14H18N2O5S2/c17-13(10-22-11-14(18)19)15-6-8-16(9-7-15)23(20,21)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,18,19)
InChIKeyOBBNFKSBGUYBTK-UHFFFAOYSA-N
XLogP0.34
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid (CID 2458793) is 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is OBBNFKSBGUYBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S2/c17-13(10-22-11-14(18)19)15-6-8-16(9-7-15)23(20,21)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,18,19).
What are the key properties of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid?
2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 358.44 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2458793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).