2-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide

C17H19N3O6S2 — CID 997375

IUPAC2-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C17H19N3O6S2/c21-20(22)16-6-2-3-7-17(16)27(23,24)18-14-8-10-15(11-9-14)28(25,26)19-12-4-1-5-13-19/h2-3,6-11,18H,1,4-5,12-13H2
InChIKeyXLQPKSZNZNBRJW-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.57
Rot. Bonds6

About 2-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide

2-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide (PubChem CID 997375) has the molecular formula C17H19N3O6S2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
PubChem CID997375
Molecular FormulaC17H19N3O6S2
Molecular Weight425.49 g/mol
Exact Mass425.07
IUPAC Name2-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C17H19N3O6S2/c21-20(22)16-6-2-3-7-17(16)27(23,24)18-14-8-10-15(11-9-14)28(25,26)19-12-4-1-5-13-19/h2-3,6-11,18H,1,4-5,12-13H2
InChIKeyXLQPKSZNZNBRJW-UHFFFAOYSA-N
XLogP2.57
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.57
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

N-(4-iodophenyl)-2-nitrobenzenesulfonamide
CID 1380183
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-chloro-2-fluorobenzenesulfonamide
CID 60532477
N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide
CID 2176221
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide
CID 19684562
N-(4-morpholin-4-ylphenyl)-2-nitrobenzenesulfonamide
CID 1118418
2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 5181244
1-(4-chlorophenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342939
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide
CID 19684568
4-bromo-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 1274641
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 134034160
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzenesulfonamide
CID 43990523
4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 26978988

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide?
The IUPAC name of 2-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide (CID 997375) is 2-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide?
The canonical SMILES for 2-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide?
The InChIKey is XLQPKSZNZNBRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S2/c21-20(22)16-6-2-3-7-17(16)27(23,24)18-14-8-10-15(11-9-14)28(25,26)19-12-4-1-5-13-19/h2-3,6-11,18H,1,4-5,12-13H2.
What are the key properties of 2-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide?
2-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide has a molecular weight of 425.49 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide is sourced from PubChem (CID 997375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).