N-(1-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride

C18H22ClN3O4S — CID 46823353

IUPACN-(1-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C18H21N3O4S.ClH/c22-21(23)17-6-8-18(9-7-17)26(24,25)19-16-10-12-20(13-11-16)14-15-4-2-1-3-5-15;/h1-9,16,19H,10-14H2;1H
InChIKeyAWYYVKREGSNNRQ-UHFFFAOYSA-N
MW411.91 g/mol
LogP2.96
Rot. Bonds6

About N-(1-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride

N-(1-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride (PubChem CID 46823353) has the molecular formula C18H22ClN3O4S and a molecular weight of 411.91 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride
PubChem CID46823353
Molecular FormulaC18H22ClN3O4S
Molecular Weight411.91 g/mol
Exact Mass411.10
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C18H21N3O4S.ClH/c22-21(23)17-6-8-18(9-7-17)26(24,25)19-16-10-12-20(13-11-16)14-15-4-2-1-3-5-15;/h1-9,16,19H,10-14H2;1H
InChIKeyAWYYVKREGSNNRQ-UHFFFAOYSA-N
XLogP2.96
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 52.96
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

N-(1-benzylpiperidin-4-yl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 46823312
N-(1-benzylpiperidin-4-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 18197763
4-nitro-N-[1-(2-phenylacetyl)piperidin-4-yl]benzenesulfonamide
CID 108564334
4-acetyl-N-(1-benzylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 42913092
N-(1-benzylpyrrolidin-3-yl)benzenesulfonamide
CID 51169833
N-[[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]methyl]acetamide;hydrochloride
CID 42913093
N-(1-benzylpyrrolidin-3-yl)-4-iodobenzenesulfonamide;hydrochloride
CID 53421091
N-(1-benzylpiperidin-4-yl)-3-chlorobenzenesulfonamide;hydrochloride
CID 18197766
N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
CID 22772515
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromobenzenesulfonamide
CID 40783049
N-(1-benzylpiperidin-4-yl)-2-bromobenzenesulfonamide
CID 40562452
1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 17159259

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride (CID 46823353) is N-(1-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride is Cl.O=[N+]([O-])c1ccc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is AWYYVKREGSNNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S.ClH/c22-21(23)17-6-8-18(9-7-17)26(24,25)19-16-10-12-20(13-11-16)14-15-4-2-1-3-5-15;/h1-9,16,19H,10-14H2;1H.
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride?
N-(1-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 411.91 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 46823353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).