4-[2-(4-benzylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine

C21H26N4O5S — CID 2906262

IUPAC4-[2-(4-benzylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H26N4O5S/c26-25(27)19-6-7-20(21(16-19)31(28,29)24-12-14-30-15-13-24)23-10-8-22(9-11-23)17-18-4-2-1-3-5-18/h1-7,16H,8-15,17H2
InChIKeyFNEJZMABDUCNBN-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.94
Rot. Bonds6

About 4-[2-(4-benzylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine

4-[2-(4-benzylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine (PubChem CID 2906262) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-[2-(4-benzylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[2-(4-benzylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine
PubChem CID2906262
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name4-[2-(4-benzylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H26N4O5S/c26-25(27)19-6-7-20(21(16-19)31(28,29)24-12-14-30-15-13-24)23-10-8-22(9-11-23)17-18-4-2-1-3-5-18/h1-7,16H,8-15,17H2
InChIKeyFNEJZMABDUCNBN-UHFFFAOYSA-N
XLogP1.94
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine?
The IUPAC name of 4-[2-(4-benzylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine (CID 2906262) is 4-[2-(4-benzylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[2-(4-benzylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine?
The canonical SMILES for 4-[2-(4-benzylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine is O=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 4-[2-(4-benzylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine?
The InChIKey is FNEJZMABDUCNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c26-25(27)19-6-7-20(21(16-19)31(28,29)24-12-14-30-15-13-24)23-10-8-22(9-11-23)17-18-4-2-1-3-5-18/h1-7,16H,8-15,17H2.
What are the key properties of 4-[2-(4-benzylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine?
4-[2-(4-benzylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine has a molecular weight of 446.53 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine is sourced from PubChem (CID 2906262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).