4-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]morpholine

C20H23ClN4O5S — CID 2890411

IUPAC4-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]morpholine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1N1CCOCC1
InChIInChI=1S/C20H23ClN4O5S/c21-16-1-4-18(5-2-16)31(28,29)24-9-7-22(8-10-24)17-3-6-19(25(26)27)20(15-17)23-11-13-30-14-12-23/h1-6,15H,7-14H2
InChIKeyHHLJLDLSSSXLPJ-UHFFFAOYSA-N
MW466.95 g/mol
LogP2.60
Rot. Bonds5

About 4-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]morpholine

4-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]morpholine (PubChem CID 2890411) has the molecular formula C20H23ClN4O5S and a molecular weight of 466.95 g/mol. Its IUPAC name is 4-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]morpholine.

Molecular Properties

Compound Name4-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]morpholine
PubChem CID2890411
Molecular FormulaC20H23ClN4O5S
Molecular Weight466.95 g/mol
Exact Mass466.11
IUPAC Name4-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]morpholine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1N1CCOCC1
InChIInChI=1S/C20H23ClN4O5S/c21-16-1-4-18(5-2-16)31(28,29)24-9-7-22(8-10-24)17-3-6-19(25(26)27)20(15-17)23-11-13-30-14-12-23/h1-6,15H,7-14H2
InChIKeyHHLJLDLSSSXLPJ-UHFFFAOYSA-N
XLogP2.60
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 52.60
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-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]morpholine?
The IUPAC name of 4-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]morpholine (CID 2890411) is 4-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]morpholine.
What is the SMILES notation for 4-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]morpholine?
The canonical SMILES for 4-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]morpholine is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1N1CCOCC1.
What is the InChIKey of 4-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]morpholine?
The InChIKey is HHLJLDLSSSXLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O5S/c21-16-1-4-18(5-2-16)31(28,29)24-9-7-22(8-10-24)17-3-6-19(25(26)27)20(15-17)23-11-13-30-14-12-23/h1-6,15H,7-14H2.
What are the key properties of 4-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]morpholine?
4-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]morpholine has a molecular weight of 466.95 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]morpholine is sourced from PubChem (CID 2890411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).