2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide

C19H25N5O4S — CID 169225212

IUPAC2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide
SMILESO=[N+]([O-])c1cccc(CN2CCN(CCS(=O)(=O)NCc3ccccn3)CC2)c1
InChIInChI=1S/C19H25N5O4S/c25-24(26)19-6-3-4-17(14-19)16-23-10-8-22(9-11-23)12-13-29(27,28)21-15-18-5-1-2-7-20-18/h1-7,14,21H,8-13,15-16H2
InChIKeyFBJIFIFNPDTBOL-UHFFFAOYSA-N
MW419.51 g/mol
LogP1.23
Rot. Bonds9

About 2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide

2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide (PubChem CID 169225212) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide.

Molecular Properties

Compound Name2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide
PubChem CID169225212
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC Name2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide
SMILESO=[N+]([O-])c1cccc(CN2CCN(CCS(=O)(=O)NCc3ccccn3)CC2)c1
InChIInChI=1S/C19H25N5O4S/c25-24(26)19-6-3-4-17(14-19)16-23-10-8-22(9-11-23)12-13-29(27,28)21-15-18-5-1-2-7-20-18/h1-7,14,21H,8-13,15-16H2
InChIKeyFBJIFIFNPDTBOL-UHFFFAOYSA-N
XLogP1.23
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide?
The IUPAC name of 2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide (CID 169225212) is 2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide.
What is the SMILES notation for 2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide?
The canonical SMILES for 2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide is O=[N+]([O-])c1cccc(CN2CCN(CCS(=O)(=O)NCc3ccccn3)CC2)c1.
What is the InChIKey of 2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide?
The InChIKey is FBJIFIFNPDTBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S/c25-24(26)19-6-3-4-17(14-19)16-23-10-8-22(9-11-23)12-13-29(27,28)21-15-18-5-1-2-7-20-18/h1-7,14,21H,8-13,15-16H2.
What are the key properties of 2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide?
2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide has a molecular weight of 419.51 g/mol, XLogP of 1.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide is sourced from PubChem (CID 169225212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).