N-methyl-3-nitro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenesulfonamide

C17H21N5O4S — CID 55447351

IUPACN-methyl-3-nitro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCN(Cc3ccccn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N5O4S/c1-18-27(25,26)15-5-6-16(17(12-15)22(23)24)21-10-8-20(9-11-21)13-14-4-2-3-7-19-14/h2-7,12,18H,8-11,13H2,1H3
InChIKeyGSGJJLBSHWWFJR-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.22
Rot. Bonds6

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

N-methyl-3-nitro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenesulfonamide (PubChem CID 55447351) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-methyl-3-nitro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-nitro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenesulfonamide
PubChem CID55447351
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC NameN-methyl-3-nitro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCN(Cc3ccccn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N5O4S/c1-18-27(25,26)15-5-6-16(17(12-15)22(23)24)21-10-8-20(9-11-21)13-14-4-2-3-7-19-14/h2-7,12,18H,8-11,13H2,1H3
InChIKeyGSGJJLBSHWWFJR-UHFFFAOYSA-N
XLogP1.22
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.22
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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Related Compounds

4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9187044
4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9279383
1-(2-chloro-5-methyl-4-nitrophenyl)-4-(pyridin-2-ylmethyl)piperazine
CID 133330963
4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133332385
4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 67992994
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133363179
2-[[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 18101778
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 78802977
1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 120964052
4-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133479469
1-(4-methylsulfonyl-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 30645578

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenesulfonamide?
The IUPAC name of N-methyl-3-nitro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenesulfonamide (CID 55447351) is N-methyl-3-nitro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-nitro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenesulfonamide?
The canonical SMILES for N-methyl-3-nitro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCN(Cc3ccccn3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenesulfonamide?
The InChIKey is GSGJJLBSHWWFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-18-27(25,26)15-5-6-16(17(12-15)22(23)24)21-10-8-20(9-11-21)13-14-4-2-3-7-19-14/h2-7,12,18H,8-11,13H2,1H3.
What are the key properties of N-methyl-3-nitro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenesulfonamide?
N-methyl-3-nitro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenesulfonamide has a molecular weight of 391.45 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 55447351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).