N-(1-benzylpiperidin-4-yl)-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C28H37F3N4O5S — CID 155881885

IUPACN-(1-benzylpiperidin-4-yl)-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C)c(S(=O)(=O)N(CC(=O)N2CCNCC2)C2CCN(Cc3ccccc3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H36N4O3S.C2HF3O2/c1-21-8-9-22(2)25(18-21)34(32,33)30(20-26(31)29-16-12-27-13-17-29)24-10-14-28(15-11-24)19-23-6-4-3-5-7-23;3-2(4,5)1(6)7/h3-9,18,24,27H,10-17,19-20H2,1-2H3;(H,6,7)
InChIKeySRPSMEGGSCFBLK-UHFFFAOYSA-N
MW598.69 g/mol
LogP3.02
Rot. Bonds7

About N-(1-benzylpiperidin-4-yl)-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

N-(1-benzylpiperidin-4-yl)-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155881885) has the molecular formula C28H37F3N4O5S and a molecular weight of 598.69 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155881885
Molecular FormulaC28H37F3N4O5S
Molecular Weight598.69 g/mol
Exact Mass598.24
IUPAC NameN-(1-benzylpiperidin-4-yl)-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C)c(S(=O)(=O)N(CC(=O)N2CCNCC2)C2CCN(Cc3ccccc3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H36N4O3S.C2HF3O2/c1-21-8-9-22(2)25(18-21)34(32,33)30(20-26(31)29-16-12-27-13-17-29)24-10-14-28(15-11-24)19-23-6-4-3-5-7-23;3-2(4,5)1(6)7/h3-9,18,24,27H,10-17,19-20H2,1-2H3;(H,6,7)
InChIKeySRPSMEGGSCFBLK-UHFFFAOYSA-N
XLogP3.02
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.69
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 163335914
N-ethyl-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058681
N-cyclopropyl-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50775906
N-cyclopentyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058585
2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056667
2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056559
N-(1-benzylpiperidin-4-yl)-3-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146058464
N-[(3-methoxyphenyl)methyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056537
N-cyclopropyl-3,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056430
2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-propylbenzenesulfonamide
CID 50788516
2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056640
N-cyclopentyl-2,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776085

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 155881885) is N-(1-benzylpiperidin-4-yl)-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is Cc1ccc(C)c(S(=O)(=O)N(CC(=O)N2CCNCC2)C2CCN(Cc3ccccc3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is SRPSMEGGSCFBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3S.C2HF3O2/c1-21-8-9-22(2)25(18-21)34(32,33)30(20-26(31)29-16-12-27-13-17-29)24-10-14-28(15-11-24)19-23-6-4-3-5-7-23;3-2(4,5)1(6)7/h3-9,18,24,27H,10-17,19-20H2,1-2H3;(H,6,7).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-(1-benzylpiperidin-4-yl)-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 598.69 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155881885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).