1-[6-(benzenesulfonylmethyl)-5-nitro-2-pyridinyl]-4-methylpiperazine

C17H20N4O4S — CID 58934069

IUPAC1-[6-(benzenesulfonylmethyl)-5-nitro-2-pyridinyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccccc3)n2)CC1
InChIInChI=1S/C17H20N4O4S/c1-19-9-11-20(12-10-19)17-8-7-16(21(22)23)15(18-17)13-26(24,25)14-5-3-2-4-6-14/h2-8H,9-13H2,1H3
InChIKeyLCOKVULOOVBXQQ-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.72
Rot. Bonds5

About 1-[6-(benzenesulfonylmethyl)-5-nitro-2-pyridinyl]-4-methylpiperazine

1-[6-(benzenesulfonylmethyl)-5-nitro-2-pyridinyl]-4-methylpiperazine (PubChem CID 58934069) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 1-[6-(benzenesulfonylmethyl)-5-nitro-2-pyridinyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[6-(benzenesulfonylmethyl)-5-nitro-2-pyridinyl]-4-methylpiperazine
PubChem CID58934069
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name1-[6-(benzenesulfonylmethyl)-5-nitro-2-pyridinyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccccc3)n2)CC1
InChIInChI=1S/C17H20N4O4S/c1-19-9-11-20(12-10-19)17-8-7-16(21(22)23)15(18-17)13-26(24,25)14-5-3-2-4-6-14/h2-8H,9-13H2,1H3
InChIKeyLCOKVULOOVBXQQ-UHFFFAOYSA-N
XLogP1.72
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.72
H-Bond Donors ≤ 50
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

1-methyl-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine
CID 133407191
6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine
CID 21354525
4-(benzenesulfonylmethyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrimidine
CID 1476659
5-(benzenesulfonylmethyl)-1-methyl-4-nitropyrazole
CID 102396034
3-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine
CID 67994960
3-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]benzene-1,3-diamine
CID 67995022
4-(benzenesulfonylmethyl)-2-chloro-5-nitro-1,3-thiazole
CID 134908307
4-(benzenesulfonylmethyl)-2-(4-methylpiperazin-1-yl)aniline
CID 174440803
1-[4-(4-benzylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 167440244
6-(4-benzylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine
CID 110172010
[4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 20917031
2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methyl-1,3-dioxolane
CID 1476501

Frequently Asked Questions

What is the IUPAC name of 1-[6-(benzenesulfonylmethyl)-5-nitro-2-pyridinyl]-4-methylpiperazine?
The IUPAC name of 1-[6-(benzenesulfonylmethyl)-5-nitro-2-pyridinyl]-4-methylpiperazine (CID 58934069) is 1-[6-(benzenesulfonylmethyl)-5-nitro-2-pyridinyl]-4-methylpiperazine.
What is the SMILES notation for 1-[6-(benzenesulfonylmethyl)-5-nitro-2-pyridinyl]-4-methylpiperazine?
The canonical SMILES for 1-[6-(benzenesulfonylmethyl)-5-nitro-2-pyridinyl]-4-methylpiperazine is CN1CCN(c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccccc3)n2)CC1.
What is the InChIKey of 1-[6-(benzenesulfonylmethyl)-5-nitro-2-pyridinyl]-4-methylpiperazine?
The InChIKey is LCOKVULOOVBXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-19-9-11-20(12-10-19)17-8-7-16(21(22)23)15(18-17)13-26(24,25)14-5-3-2-4-6-14/h2-8H,9-13H2,1H3.
What are the key properties of 1-[6-(benzenesulfonylmethyl)-5-nitro-2-pyridinyl]-4-methylpiperazine?
1-[6-(benzenesulfonylmethyl)-5-nitro-2-pyridinyl]-4-methylpiperazine has a molecular weight of 376.44 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(benzenesulfonylmethyl)-5-nitro-2-pyridinyl]-4-methylpiperazine is sourced from PubChem (CID 58934069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).