4-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]morpholine

C20H24N4O5S — CID 2889186

IUPAC4-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]morpholine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1N1CCOCC1
InChIInChI=1S/C20H24N4O5S/c25-24(26)19-7-6-17(16-20(19)22-12-14-29-15-13-22)21-8-10-23(11-9-21)30(27,28)18-4-2-1-3-5-18/h1-7,16H,8-15H2
InChIKeyQJPQCNFREWQDOE-UHFFFAOYSA-N
MW432.50 g/mol
LogP1.94
Rot. Bonds5

About 4-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]morpholine

4-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]morpholine (PubChem CID 2889186) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]morpholine.

Molecular Properties

Compound Name4-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]morpholine
PubChem CID2889186
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name4-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]morpholine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1N1CCOCC1
InChIInChI=1S/C20H24N4O5S/c25-24(26)19-7-6-17(16-20(19)22-12-14-29-15-13-22)21-8-10-23(11-9-21)30(27,28)18-4-2-1-3-5-18/h1-7,16H,8-15H2
InChIKeyQJPQCNFREWQDOE-UHFFFAOYSA-N
XLogP1.94
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]morpholine?
The IUPAC name of 4-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]morpholine (CID 2889186) is 4-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]morpholine.
What is the SMILES notation for 4-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]morpholine?
The canonical SMILES for 4-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]morpholine is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1N1CCOCC1.
What is the InChIKey of 4-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]morpholine?
The InChIKey is QJPQCNFREWQDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c25-24(26)19-7-6-17(16-20(19)22-12-14-29-15-13-22)21-8-10-23(11-9-21)30(27,28)18-4-2-1-3-5-18/h1-7,16H,8-15H2.
What are the key properties of 4-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]morpholine?
4-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]morpholine has a molecular weight of 432.50 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]morpholine is sourced from PubChem (CID 2889186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).