4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide

C18H22N4O4S — CID 133363179

IUPAC4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCCC(Nc3ccccc3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H22N4O4S/c1-19-27(25,26)16-9-10-17(18(12-16)22(23)24)21-11-5-8-15(13-21)20-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,15,19-20H,5,8,11,13H2,1H3
InChIKeyXJMDYEYAJQVQHO-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.58
Rot. Bonds6

About 4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide

4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 133363179) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
PubChem CID133363179
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCCC(Nc3ccccc3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H22N4O4S/c1-19-27(25,26)16-9-10-17(18(12-16)22(23)24)21-11-5-8-15(13-21)20-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,15,19-20H,5,8,11,13H2,1H3
InChIKeyXJMDYEYAJQVQHO-UHFFFAOYSA-N
XLogP2.58
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.58
H-Bond Donors ≤ 52
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

1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 120964052
4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 67992994
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
N-methyl-3-nitro-4-[(1-phenylpyrrolidin-3-yl)amino]benzenesulfonamide
CID 133292246
4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9187044
1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-N-phenylpiperidin-3-amine
CID 133363222
4-[(3R)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 97253804
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide
CID 9186405
1-(3-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine
CID 133363140
N-methyl-4-[(2S)-2-[(N-methylanilino)methyl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 52501124
4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133332385
4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 133406415

Frequently Asked Questions

What is the IUPAC name of 4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide (CID 133363179) is 4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCCC(Nc3ccccc3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is XJMDYEYAJQVQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-19-27(25,26)16-9-10-17(18(12-16)22(23)24)21-11-5-8-15(13-21)20-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,15,19-20H,5,8,11,13H2,1H3.
What are the key properties of 4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide?
4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 390.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133363179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).