5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline

C21H25ClN4O5S — CID 2936247

IUPAC5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NCC1CCCO1
InChIInChI=1S/C21H25ClN4O5S/c22-16-3-6-19(7-4-16)32(29,30)25-11-9-24(10-12-25)17-5-8-21(26(27)28)20(14-17)23-15-18-2-1-13-31-18/h3-8,14,18,23H,1-2,9-13,15H2
InChIKeyYNRXTFFBNKAZIK-UHFFFAOYSA-N
MW480.97 g/mol
LogP3.35
Rot. Bonds7

About 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline

5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline (PubChem CID 2936247) has the molecular formula C21H25ClN4O5S and a molecular weight of 480.97 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline
PubChem CID2936247
Molecular FormulaC21H25ClN4O5S
Molecular Weight480.97 g/mol
Exact Mass480.12
IUPAC Name5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NCC1CCCO1
InChIInChI=1S/C21H25ClN4O5S/c22-16-3-6-19(7-4-16)32(29,30)25-11-9-24(10-12-25)17-5-8-21(26(27)28)20(14-17)23-15-18-2-1-13-31-18/h3-8,14,18,23H,1-2,9-13,15H2
InChIKeyYNRXTFFBNKAZIK-UHFFFAOYSA-N
XLogP3.35
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 53.35
H-Bond Donors ≤ 51
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 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The IUPAC name of 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline (CID 2936247) is 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NCC1CCCO1.
What is the InChIKey of 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is YNRXTFFBNKAZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O5S/c22-16-3-6-19(7-4-16)32(29,30)25-11-9-24(10-12-25)17-5-8-21(26(27)28)20(14-17)23-15-18-2-1-13-31-18/h3-8,14,18,23H,1-2,9-13,15H2.
What are the key properties of 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline?
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 480.97 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 2936247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).