2-nitro-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-(pyridin-3-ylmethyl)aniline

C22H22N6O6S — CID 3740305

IUPAC2-nitro-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-(pyridin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1NCc1cccnc1
InChIInChI=1S/C22H22N6O6S/c29-27(30)20-8-7-18(14-19(20)24-16-17-4-3-9-23-15-17)25-10-12-26(13-11-25)35(33,34)22-6-2-1-5-21(22)28(31)32/h1-9,14-15,24H,10-13,16H2
InChIKeyGTHXGVLCYGXNAU-UHFFFAOYSA-N
MW498.52 g/mol
LogP3.02
Rot. Bonds8

About 2-nitro-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-(pyridin-3-ylmethyl)aniline

2-nitro-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-(pyridin-3-ylmethyl)aniline (PubChem CID 3740305) has the molecular formula C22H22N6O6S and a molecular weight of 498.52 g/mol. Its IUPAC name is 2-nitro-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-nitro-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-(pyridin-3-ylmethyl)aniline
PubChem CID3740305
Molecular FormulaC22H22N6O6S
Molecular Weight498.52 g/mol
Exact Mass498.13
IUPAC Name2-nitro-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-(pyridin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1NCc1cccnc1
InChIInChI=1S/C22H22N6O6S/c29-27(30)20-8-7-18(14-19(20)24-16-17-4-3-9-23-15-17)25-10-12-26(13-11-25)35(33,34)22-6-2-1-5-21(22)28(31)32/h1-9,14-15,24H,10-13,16H2
InChIKeyGTHXGVLCYGXNAU-UHFFFAOYSA-N
XLogP3.02
TPSA151.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 2-nitro-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 2-nitro-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-(pyridin-3-ylmethyl)aniline (CID 3740305) is 2-nitro-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 2-nitro-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 2-nitro-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-(pyridin-3-ylmethyl)aniline is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1NCc1cccnc1.
What is the InChIKey of 2-nitro-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is GTHXGVLCYGXNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O6S/c29-27(30)20-8-7-18(14-19(20)24-16-17-4-3-9-23-15-17)25-10-12-26(13-11-25)35(33,34)22-6-2-1-5-21(22)28(31)32/h1-9,14-15,24H,10-13,16H2.
What are the key properties of 2-nitro-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-(pyridin-3-ylmethyl)aniline?
2-nitro-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 498.52 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 3740305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).