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

C18H22N4O4S — CID 16888004

IUPAC2-nitro-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCC1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C18H22N4O4S/c23-22(24)17-3-1-2-4-18(17)27(25,26)20-13-15-7-11-21(12-8-15)14-16-5-9-19-10-6-16/h1-6,9-10,15,20H,7-8,11-14H2
InChIKeyXJMDELHELDIQSL-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.18
Rot. Bonds7

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

2-nitro-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide (PubChem CID 16888004) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-nitro-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
PubChem CID16888004
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name2-nitro-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCC1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C18H22N4O4S/c23-22(24)17-3-1-2-4-18(17)27(25,26)20-13-15-7-11-21(12-8-15)14-16-5-9-19-10-6-16/h1-6,9-10,15,20H,7-8,11-14H2
InChIKeyXJMDELHELDIQSL-UHFFFAOYSA-N
XLogP2.18
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
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'}

Analyze 2-nitro-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 121108163
N-(1-benzylpiperidin-4-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 18197763
2-chloro-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16887922
4-propoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16888065
N-[(3-hydroxycyclopentyl)methyl]-2-nitrobenzenesulfonamide
CID 103270198
N-[(1-benzylpiperidin-4-yl)methyl]-2,5-difluorobenzenesulfonamide
CID 16887771
1-(3-chlorophenyl)-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]methanesulfonamide
CID 16888080
4-chloro-3-nitro-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895983
2-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 38258386
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide
CID 16919658
N-[(1-benzylpiperidin-4-yl)methyl]-3,4-dimethylbenzenesulfonamide
CID 16887788
N-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]quinoline-8-sulfonamide
CID 45178644

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 2-nitro-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide (CID 16888004) is 2-nitro-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 2-nitro-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCC1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 2-nitro-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide?
The InChIKey is XJMDELHELDIQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c23-22(24)17-3-1-2-4-18(17)27(25,26)20-13-15-7-11-21(12-8-15)14-16-5-9-19-10-6-16/h1-6,9-10,15,20H,7-8,11-14H2.
What are the key properties of 2-nitro-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide?
2-nitro-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide has a molecular weight of 390.47 g/mol, XLogP of 2.18, 7 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-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 16888004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).