N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide

C15H23N3O4S — CID 21205326

IUPACN-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O4S/c1-2-3-9-16-23(21,22)13-7-8-14(15(12-13)18(19)20)17-10-5-4-6-11-17/h7-8,12,16H,2-6,9-11H2,1H3
InChIKeyRJMAPAJUYPWSJM-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.66
Rot. Bonds7

About N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide

N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide (PubChem CID 21205326) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide
PubChem CID21205326
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC NameN-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O4S/c1-2-3-9-16-23(21,22)13-7-8-14(15(12-13)18(19)20)17-10-5-4-6-11-17/h7-8,12,16H,2-6,9-11H2,1H3
InChIKeyRJMAPAJUYPWSJM-UHFFFAOYSA-N
XLogP2.66
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 17491207
4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 8824055
N-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]benzenesulfonamide
CID 55346984
N-butyl-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142157
N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-piperidin-1-ylbenzenesulfonamide
CID 9186041
N-cycloheptyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)sulfonylamino]acetamide
CID 7550841
4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 25343713
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine
CID 4822749
N-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide
CID 169372915
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 26440731
5-(3-ethoxypropylsulfamoyl)-2-piperidin-1-ylbenzoic acid
CID 99985963

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide?
The IUPAC name of N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide (CID 21205326) is N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide.
What is the SMILES notation for N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide?
The canonical SMILES for N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide is CCCCNS(=O)(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide?
The InChIKey is RJMAPAJUYPWSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-2-3-9-16-23(21,22)13-7-8-14(15(12-13)18(19)20)17-10-5-4-6-11-17/h7-8,12,16H,2-6,9-11H2,1H3.
What are the key properties of N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide?
N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide has a molecular weight of 341.43 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide is sourced from PubChem (CID 21205326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).