N-(4-nitro-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride

C16H19ClN4O4S — CID 22272495

IUPACN-(4-nitro-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1N1CCNCC1
InChIInChI=1S/C16H18N4O4S.ClH/c21-20(22)15-7-6-13(12-16(15)19-10-8-17-9-11-19)18-25(23,24)14-4-2-1-3-5-14;/h1-7,12,17-18H,8-11H2;1H
InChIKeyVYLSSQYDGVIODL-UHFFFAOYSA-N
MW398.87 g/mol
LogP2.23
Rot. Bonds5

About N-(4-nitro-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride

N-(4-nitro-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride (PubChem CID 22272495) has the molecular formula C16H19ClN4O4S and a molecular weight of 398.87 g/mol. Its IUPAC name is N-(4-nitro-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(4-nitro-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride
PubChem CID22272495
Molecular FormulaC16H19ClN4O4S
Molecular Weight398.87 g/mol
Exact Mass398.08
IUPAC NameN-(4-nitro-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1N1CCNCC1
InChIInChI=1S/C16H18N4O4S.ClH/c21-20(22)15-7-6-13(12-16(15)19-10-8-17-9-11-19)18-25(23,24)14-4-2-1-3-5-14;/h1-7,12,17-18H,8-11H2;1H
InChIKeyVYLSSQYDGVIODL-UHFFFAOYSA-N
XLogP2.23
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 52.23
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

4-(1,4-diazepan-1-yl)-3-nitro-N-phenylbenzenesulfonamide;hydrochloride
CID 22272566
N-(3-piperazin-1-ylphenyl)benzenesulfonamide
CID 11849196
3-amino-N-phenyl-4-piperazin-1-ylbenzenesulfonamide
CID 22272481
N-(4-fluoro-3-nitrophenyl)benzenesulfonamide
CID 4599069
5-(benzenesulfonamido)-N-benzyl-2-piperazin-1-ylbenzamide
CID 50822911
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
4-nitro-3-piperazin-1-ylbenzaldehyde
CID 175320617
N-[1-(2-nitrophenyl)piperidin-4-yl]benzenesulfonamide
CID 26031512
4-nitro-3-piperazin-1-ylbenzonitrile
CID 112694733
1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane
CID 11713183
4-(2-nitro-5-piperazin-1-ylphenyl)morpholine;hydrochloride
CID 17354179
N-[2-(benzenesulfonamido)-4,5-dinitrophenyl]benzenesulfonamide
CID 142740286

Frequently Asked Questions

What is the IUPAC name of N-(4-nitro-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-(4-nitro-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride (CID 22272495) is N-(4-nitro-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(4-nitro-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-(4-nitro-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride is Cl.O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1N1CCNCC1.
What is the InChIKey of N-(4-nitro-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride?
The InChIKey is VYLSSQYDGVIODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S.ClH/c21-20(22)15-7-6-13(12-16(15)19-10-8-17-9-11-19)18-25(23,24)14-4-2-1-3-5-14;/h1-7,12,17-18H,8-11H2;1H.
What are the key properties of N-(4-nitro-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride?
N-(4-nitro-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride has a molecular weight of 398.87 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitro-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 22272495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).