2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide

C17H20N4O4S — CID 121108163

IUPAC2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCC1CCN(c2ccncc2)CC1
InChIInChI=1S/C17H20N4O4S/c22-21(23)16-3-1-2-4-17(16)26(24,25)19-13-14-7-11-20(12-8-14)15-5-9-18-10-6-15/h1-6,9-10,14,19H,7-8,11-13H2
InChIKeyJPVLKMCYNICPDZ-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.18
Rot. Bonds6

About 2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide

2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide (PubChem CID 121108163) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
PubChem CID121108163
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCC1CCN(c2ccncc2)CC1
InChIInChI=1S/C17H20N4O4S/c22-21(23)16-3-1-2-4-17(16)26(24,25)19-13-14-7-11-20(12-8-14)15-5-9-18-10-6-15/h1-6,9-10,14,19H,7-8,11-13H2
InChIKeyJPVLKMCYNICPDZ-UHFFFAOYSA-N
XLogP2.18
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.18
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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Related Compounds

2-nitro-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16888004
2-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 121108144
2-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 121108159
4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 121108130
N-[(3-hydroxycyclopentyl)methyl]-2-nitrobenzenesulfonamide
CID 103270198
3-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 86263506
methyl 3-[(1-pyridin-4-ylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carboxylate
CID 121108182
N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide
CID 16919698
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide
CID 16919658
2-bromo-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 121108343
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-nitrobenzenesulfonamide
CID 42389429
N-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide
CID 171743231

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide (CID 121108163) is 2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCC1CCN(c2ccncc2)CC1.
What is the InChIKey of 2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide?
The InChIKey is JPVLKMCYNICPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c22-21(23)16-3-1-2-4-17(16)26(24,25)19-13-14-7-11-20(12-8-14)15-5-9-18-10-6-15/h1-6,9-10,14,19H,7-8,11-13H2.
What are the key properties of 2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide?
2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide has a molecular weight of 376.44 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 121108163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).