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

C11H14ClN3O4S — CID 83014231

IUPAC4-chloro-3-nitro-N-piperidin-1-ylbenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NN2CCCCC2)ccc1Cl
InChIInChI=1S/C11H14ClN3O4S/c12-10-5-4-9(8-11(10)15(16)17)20(18,19)13-14-6-2-1-3-7-14/h4-5,8,13H,1-3,6-7H2
InChIKeyMHQNAQWFOWVCMH-UHFFFAOYSA-N
MW319.77 g/mol
LogP1.93
Rot. Bonds4

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

4-chloro-3-nitro-N-piperidin-1-ylbenzenesulfonamide (PubChem CID 83014231) has the molecular formula C11H14ClN3O4S and a molecular weight of 319.77 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-piperidin-1-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-piperidin-1-ylbenzenesulfonamide
PubChem CID83014231
Molecular FormulaC11H14ClN3O4S
Molecular Weight319.77 g/mol
Exact Mass319.04
IUPAC Name4-chloro-3-nitro-N-piperidin-1-ylbenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NN2CCCCC2)ccc1Cl
InChIInChI=1S/C11H14ClN3O4S/c12-10-5-4-9(8-11(10)15(16)17)20(18,19)13-14-6-2-1-3-7-14/h4-5,8,13H,1-3,6-7H2
InChIKeyMHQNAQWFOWVCMH-UHFFFAOYSA-N
XLogP1.93
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide
CID 83017405
4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2888137
1-(4-chloro-3-nitrophenyl)-3-piperidin-1-ylurea
CID 2779586
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 155680865
4-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-hydroxybenzoic acid
CID 108783441
4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide
CID 107865153
4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 43089665
4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
CID 7593889
2-chloro-N-piperidin-1-ylquinoline-6-sulfonamide
CID 83017406
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide
CID 43416599

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-piperidin-1-ylbenzenesulfonamide?
The IUPAC name of 4-chloro-3-nitro-N-piperidin-1-ylbenzenesulfonamide (CID 83014231) is 4-chloro-3-nitro-N-piperidin-1-ylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-3-nitro-N-piperidin-1-ylbenzenesulfonamide?
The canonical SMILES for 4-chloro-3-nitro-N-piperidin-1-ylbenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)NN2CCCCC2)ccc1Cl.
What is the InChIKey of 4-chloro-3-nitro-N-piperidin-1-ylbenzenesulfonamide?
The InChIKey is MHQNAQWFOWVCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O4S/c12-10-5-4-9(8-11(10)15(16)17)20(18,19)13-14-6-2-1-3-7-14/h4-5,8,13H,1-3,6-7H2.
What are the key properties of 4-chloro-3-nitro-N-piperidin-1-ylbenzenesulfonamide?
4-chloro-3-nitro-N-piperidin-1-ylbenzenesulfonamide has a molecular weight of 319.77 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-piperidin-1-ylbenzenesulfonamide is sourced from PubChem (CID 83014231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).