5-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-2-nitroaniline

C23H23ClN4O4S — CID 2894808

IUPAC5-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN4O4S/c24-19-8-6-18(7-9-19)17-25-22-16-20(10-11-23(22)28(29)30)26-12-14-27(15-13-26)33(31,32)21-4-2-1-3-5-21/h1-11,16,25H,12-15,17H2
InChIKeyCDRQRJOQAPYQES-UHFFFAOYSA-N
MW486.98 g/mol
LogP4.37
Rot. Bonds7

About 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-2-nitroaniline

5-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-2-nitroaniline (PubChem CID 2894808) has the molecular formula C23H23ClN4O4S and a molecular weight of 486.98 g/mol. Its IUPAC name is 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name5-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-2-nitroaniline
PubChem CID2894808
Molecular FormulaC23H23ClN4O4S
Molecular Weight486.98 g/mol
Exact Mass486.11
IUPAC Name5-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN4O4S/c24-19-8-6-18(7-9-19)17-25-22-16-20(10-11-23(22)28(29)30)26-12-14-27(15-13-26)33(31,32)21-4-2-1-3-5-21/h1-11,16,25H,12-15,17H2
InChIKeyCDRQRJOQAPYQES-UHFFFAOYSA-N
XLogP4.37
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(benzenesulfonyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-2-nitroaniline?
The IUPAC name of 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-2-nitroaniline (CID 2894808) is 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-2-nitroaniline.
What is the SMILES notation for 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-2-nitroaniline?
The canonical SMILES for 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-2-nitroaniline is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCc1ccc(Cl)cc1.
What is the InChIKey of 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-2-nitroaniline?
The InChIKey is CDRQRJOQAPYQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4S/c24-19-8-6-18(7-9-19)17-25-22-16-20(10-11-23(22)28(29)30)26-12-14-27(15-13-26)33(31,32)21-4-2-1-3-5-21/h1-11,16,25H,12-15,17H2.
What are the key properties of 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-2-nitroaniline?
5-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-2-nitroaniline has a molecular weight of 486.98 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 2894808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).