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

C15H23ClF3N3O3S — CID 120778661

IUPAC4-methoxy-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)NCC(N2CCNCC2)C(F)(F)F)cc1C.Cl
InChIInChI=1S/C15H22F3N3O3S.ClH/c1-11-9-12(3-4-13(11)24-2)25(22,23)20-10-14(15(16,17)18)21-7-5-19-6-8-21;/h3-4,9,14,19-20H,5-8,10H2,1-2H3;1H
InChIKeyCCZLYNQXIYTWAP-UHFFFAOYSA-N
MW417.88 g/mol
LogP1.54
Rot. Bonds6

About 4-methoxy-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride

4-methoxy-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride (PubChem CID 120778661) has the molecular formula C15H23ClF3N3O3S and a molecular weight of 417.88 g/mol. Its IUPAC name is 4-methoxy-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-methoxy-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
PubChem CID120778661
Molecular FormulaC15H23ClF3N3O3S
Molecular Weight417.88 g/mol
Exact Mass417.11
IUPAC Name4-methoxy-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)NCC(N2CCNCC2)C(F)(F)F)cc1C.Cl
InChIInChI=1S/C15H22F3N3O3S.ClH/c1-11-9-12(3-4-13(11)24-2)25(22,23)20-10-14(15(16,17)18)21-7-5-19-6-8-21;/h3-4,9,14,19-20H,5-8,10H2,1-2H3;1H
InChIKeyCCZLYNQXIYTWAP-UHFFFAOYSA-N
XLogP1.54
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778396
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778525
5-fluoro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778621
3-cyano-4-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778365
2,4-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778792
4-fluoro-2,6-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778834
4-chloro-3-cyano-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778555
4,5-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide;hydrochloride
CID 120778349
4-methoxy-3-methyl-N-(2-piperidin-1-ylpropyl)benzenesulfonamide
CID 112502382
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide;hydrochloride
CID 120778647
2,4,5-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778859
1-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrrole-2-carboxamide;hydrochloride
CID 120778807

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-methoxy-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride (CID 120778661) is 4-methoxy-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-methoxy-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-methoxy-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride is COc1ccc(S(=O)(=O)NCC(N2CCNCC2)C(F)(F)F)cc1C.Cl.
What is the InChIKey of 4-methoxy-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride?
The InChIKey is CCZLYNQXIYTWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O3S.ClH/c1-11-9-12(3-4-13(11)24-2)25(22,23)20-10-14(15(16,17)18)21-7-5-19-6-8-21;/h3-4,9,14,19-20H,5-8,10H2,1-2H3;1H.
What are the key properties of 4-methoxy-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride?
4-methoxy-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride has a molecular weight of 417.88 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120778661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).