4-nitro-2-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide

C18H22N4O4S — CID 133463578

IUPAC4-nitro-2-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc([N+](=O)[O-])cc1NCc1ccccc1N1CCCCC1
InChIInChI=1S/C18H22N4O4S/c19-27(25,26)18-9-8-15(22(23)24)12-16(18)20-13-14-6-2-3-7-17(14)21-10-4-1-5-11-21/h2-3,6-9,12,20H,1,4-5,10-11,13H2,(H2,19,25,26)
InChIKeyCWQSRIJGHUKRPQ-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.84
Rot. Bonds6

About 4-nitro-2-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide

4-nitro-2-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide (PubChem CID 133463578) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-nitro-2-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-2-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide
PubChem CID133463578
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name4-nitro-2-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc([N+](=O)[O-])cc1NCc1ccccc1N1CCCCC1
InChIInChI=1S/C18H22N4O4S/c19-27(25,26)18-9-8-15(22(23)24)12-16(18)20-13-14-6-2-3-7-17(14)21-10-4-1-5-11-21/h2-3,6-9,12,20H,1,4-5,10-11,13H2,(H2,19,25,26)
InChIKeyCWQSRIJGHUKRPQ-UHFFFAOYSA-N
XLogP2.84
TPSA118.57 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 ≤ 52.84
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

methyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate
CID 55986596
3-bromo-5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine
CID 133439643
5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine
CID 133439624
3-fluoro-2-nitro-N-[(2-piperidin-1-ylphenyl)methyl]aniline
CID 133439770
2-[(2,4-dichlorophenyl)methylamino]-4-nitrobenzenesulfonamide
CID 133462753
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide
CID 133449174
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-nitrobenzenesulfonamide
CID 84599425
3-fluoro-N-methyl-4-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide
CID 133439673
1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine
CID 75486201
2-chloro-N-[(2-piperidin-1-ylphenyl)methyl]aniline
CID 102141115
2-(methylamino)-4-nitrobenzenesulfonamide
CID 62144576
N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18190437

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide?
The IUPAC name of 4-nitro-2-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide (CID 133463578) is 4-nitro-2-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 4-nitro-2-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide?
The canonical SMILES for 4-nitro-2-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide is NS(=O)(=O)c1ccc([N+](=O)[O-])cc1NCc1ccccc1N1CCCCC1.
What is the InChIKey of 4-nitro-2-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide?
The InChIKey is CWQSRIJGHUKRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c19-27(25,26)18-9-8-15(22(23)24)12-16(18)20-13-14-6-2-3-7-17(14)21-10-4-1-5-11-21/h2-3,6-9,12,20H,1,4-5,10-11,13H2,(H2,19,25,26).
What are the key properties of 4-nitro-2-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide?
4-nitro-2-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide has a molecular weight of 390.47 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 133463578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).