2-methyl-3-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride

C14H20ClF3N4O4S — CID 120778853

IUPAC2-methyl-3-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C14H19F3N4O4S.ClH/c1-10-11(21(22)23)3-2-4-12(10)26(24,25)19-9-13(14(15,16)17)20-7-5-18-6-8-20;/h2-4,13,18-19H,5-9H2,1H3;1H
InChIKeyDQWIVKKKHRUYOD-UHFFFAOYSA-N
MW432.85 g/mol
LogP1.44
Rot. Bonds6

About 2-methyl-3-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride

2-methyl-3-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride (PubChem CID 120778853) has the molecular formula C14H20ClF3N4O4S and a molecular weight of 432.85 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-methyl-3-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
PubChem CID120778853
Molecular FormulaC14H20ClF3N4O4S
Molecular Weight432.85 g/mol
Exact Mass432.08
IUPAC Name2-methyl-3-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C14H19F3N4O4S.ClH/c1-10-11(21(22)23)3-2-4-12(10)26(24,25)19-9-13(14(15,16)17)20-7-5-18-6-8-20;/h2-4,13,18-19H,5-9H2,1H3;1H
InChIKeyDQWIVKKKHRUYOD-UHFFFAOYSA-N
XLogP1.44
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.85
LogP ≤ 51.44
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

2,3-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778813
2-ethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778781
2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778702
5-fluoro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778621
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778525
methyl 2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]benzoate;hydrochloride
CID 120778601
2,4-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778792
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)quinoline-5-sulfonamide;hydrochloride
CID 120778493
2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960629
3,4-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778396
2-methyl-N-(2-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide
CID 46445130
2,4,5-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778859

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 2-methyl-3-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride (CID 120778853) is 2-methyl-3-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-methyl-3-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 2-methyl-3-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F.Cl.
What is the InChIKey of 2-methyl-3-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride?
The InChIKey is DQWIVKKKHRUYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O4S.ClH/c1-10-11(21(22)23)3-2-4-12(10)26(24,25)19-9-13(14(15,16)17)20-7-5-18-6-8-20;/h2-4,13,18-19H,5-9H2,1H3;1H.
What are the key properties of 2-methyl-3-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride?
2-methyl-3-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride has a molecular weight of 432.85 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120778853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).