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

C18H21ClN4O4S — CID 2901754

IUPACN-[(4-chlorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline
SMILESCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C18H21ClN4O4S/c1-28(26,27)22-10-8-21(9-11-22)16-6-7-18(23(24)25)17(12-16)20-13-14-2-4-15(19)5-3-14/h2-7,12,20H,8-11,13H2,1H3
InChIKeyOHJPWGPMXDFSLK-UHFFFAOYSA-N
MW424.91 g/mol
LogP2.94
Rot. Bonds6

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

N-[(4-chlorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline (PubChem CID 2901754) has the molecular formula C18H21ClN4O4S and a molecular weight of 424.91 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline
PubChem CID2901754
Molecular FormulaC18H21ClN4O4S
Molecular Weight424.91 g/mol
Exact Mass424.10
IUPAC NameN-[(4-chlorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline
SMILESCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C18H21ClN4O4S/c1-28(26,27)22-10-8-21(9-11-22)16-6-7-18(23(24)25)17(12-16)20-13-14-2-4-15(19)5-3-14/h2-7,12,20H,8-11,13H2,1H3
InChIKeyOHJPWGPMXDFSLK-UHFFFAOYSA-N
XLogP2.94
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 52.94
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-methylsulfonylpiperazin-1-yl)-2-nitroaniline?
The IUPAC name of N-[(4-chlorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline (CID 2901754) is N-[(4-chlorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline is CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccc(Cl)cc3)c2)CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline?
The InChIKey is OHJPWGPMXDFSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O4S/c1-28(26,27)22-10-8-21(9-11-22)16-6-7-18(23(24)25)17(12-16)20-13-14-2-4-15(19)5-3-14/h2-7,12,20H,8-11,13H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline?
N-[(4-chlorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline has a molecular weight of 424.91 g/mol, XLogP of 2.94, 6 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-methylsulfonylpiperazin-1-yl)-2-nitroaniline is sourced from PubChem (CID 2901754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).