N-[(4-chlorophenyl)methyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline

C24H25ClN4O4S — CID 4039183

IUPACN-[(4-chlorophenyl)methyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccc(Cl)cc4)c3)CC2)cc1
InChIInChI=1S/C24H25ClN4O4S/c1-18-2-9-22(10-3-18)34(32,33)28-14-12-27(13-15-28)21-8-11-24(29(30)31)23(16-21)26-17-19-4-6-20(25)7-5-19/h2-11,16,26H,12-15,17H2,1H3
InChIKeyDLJIRJSWJYGEMV-UHFFFAOYSA-N
MW501.01 g/mol
LogP4.68
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline

N-[(4-chlorophenyl)methyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline (PubChem CID 4039183) has the molecular formula C24H25ClN4O4S and a molecular weight of 501.01 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
PubChem CID4039183
Molecular FormulaC24H25ClN4O4S
Molecular Weight501.01 g/mol
Exact Mass500.13
IUPAC NameN-[(4-chlorophenyl)methyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccc(Cl)cc4)c3)CC2)cc1
InChIInChI=1S/C24H25ClN4O4S/c1-18-2-9-22(10-3-18)34(32,33)28-14-12-27(13-15-28)21-8-11-24(29(30)31)23(16-21)26-17-19-4-6-20(25)7-5-19/h2-11,16,26H,12-15,17H2,1H3
InChIKeyDLJIRJSWJYGEMV-UHFFFAOYSA-N
XLogP4.68
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.01
LogP ≤ 54.68
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 N-[(4-chlorophenyl)methyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline?
The IUPAC name of N-[(4-chlorophenyl)methyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline (CID 4039183) is N-[(4-chlorophenyl)methyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline is Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccc(Cl)cc4)c3)CC2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline?
The InChIKey is DLJIRJSWJYGEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4S/c1-18-2-9-22(10-3-18)34(32,33)28-14-12-27(13-15-28)21-8-11-24(29(30)31)23(16-21)26-17-19-4-6-20(25)7-5-19/h2-11,16,26H,12-15,17H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline?
N-[(4-chlorophenyl)methyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline has a molecular weight of 501.01 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline is sourced from PubChem (CID 4039183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).