4-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine

C21H27N3O5S2 — CID 653936

IUPAC4-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine
SMILESO=S(=O)(c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)N1CCOCC1
InChIInChI=1S/C21H27N3O5S2/c25-30(26,23-12-10-22(11-13-23)18-19-4-2-1-3-5-19)20-6-8-21(9-7-20)31(27,28)24-14-16-29-17-15-24/h1-9H,10-18H2
InChIKeyNVOZBZCHCSOSGD-UHFFFAOYSA-N
MW465.60 g/mol
LogP1.21
Rot. Bonds6

About 4-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine

4-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine (PubChem CID 653936) has the molecular formula C21H27N3O5S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 4-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine
PubChem CID653936
Molecular FormulaC21H27N3O5S2
Molecular Weight465.60 g/mol
Exact Mass465.14
IUPAC Name4-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine
SMILESO=S(=O)(c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)N1CCOCC1
InChIInChI=1S/C21H27N3O5S2/c25-30(26,23-12-10-22(11-13-23)18-19-4-2-1-3-5-19)20-6-8-21(9-7-20)31(27,28)24-14-16-29-17-15-24/h1-9H,10-18H2
InChIKeyNVOZBZCHCSOSGD-UHFFFAOYSA-N
XLogP1.21
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine?
The IUPAC name of 4-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine (CID 653936) is 4-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine?
The canonical SMILES for 4-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine is O=S(=O)(c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)N1CCOCC1.
What is the InChIKey of 4-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine?
The InChIKey is NVOZBZCHCSOSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S2/c25-30(26,23-12-10-22(11-13-23)18-19-4-2-1-3-5-19)20-6-8-21(9-7-20)31(27,28)24-14-16-29-17-15-24/h1-9H,10-18H2.
What are the key properties of 4-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine?
4-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine has a molecular weight of 465.60 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine is sourced from PubChem (CID 653936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).