N-benzyl-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline

C18H22N4O4S — CID 2866273

IUPACN-benzyl-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline
SMILESCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1
InChIInChI=1S/C18H22N4O4S/c1-27(25,26)21-11-9-20(10-12-21)16-7-8-18(22(23)24)17(13-16)19-14-15-5-3-2-4-6-15/h2-8,13,19H,9-12,14H2,1H3
InChIKeyZJLAXMKOMJPPJI-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.29
Rot. Bonds6

About N-benzyl-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline

N-benzyl-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline (PubChem CID 2866273) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-benzyl-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline.

Molecular Properties

Compound NameN-benzyl-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline
PubChem CID2866273
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC NameN-benzyl-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline
SMILESCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1
InChIInChI=1S/C18H22N4O4S/c1-27(25,26)21-11-9-20(10-12-21)16-7-8-18(22(23)24)17(13-16)19-14-15-5-3-2-4-6-15/h2-8,13,19H,9-12,14H2,1H3
InChIKeyZJLAXMKOMJPPJI-UHFFFAOYSA-N
XLogP2.29
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.29
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-benzyl-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline?
The IUPAC name of N-benzyl-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline (CID 2866273) is N-benzyl-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline.
What is the SMILES notation for N-benzyl-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline?
The canonical SMILES for N-benzyl-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline is CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1.
What is the InChIKey of N-benzyl-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline?
The InChIKey is ZJLAXMKOMJPPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-27(25,26)21-11-9-20(10-12-21)16-7-8-18(22(23)24)17(13-16)19-14-15-5-3-2-4-6-15/h2-8,13,19H,9-12,14H2,1H3.
What are the key properties of N-benzyl-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline?
N-benzyl-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline has a molecular weight of 390.47 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline is sourced from PubChem (CID 2866273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).