5-chloro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide

C14H19ClF3N3O2S — CID 120778728

IUPAC5-chloro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCc1ccc(Cl)cc1S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C14H19ClF3N3O2S/c1-10-2-3-11(15)8-12(10)24(22,23)20-9-13(14(16,17)18)21-6-4-19-5-7-21/h2-3,8,13,19-20H,4-7,9H2,1H3
InChIKeyBQNDFRYTXAAWKJ-UHFFFAOYSA-N
MW385.84 g/mol
LogP1.76
Rot. Bonds5

About 5-chloro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide

5-chloro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 120778728) has the molecular formula C14H19ClF3N3O2S and a molecular weight of 385.84 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID120778728
Molecular FormulaC14H19ClF3N3O2S
Molecular Weight385.84 g/mol
Exact Mass385.08
IUPAC Name5-chloro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCc1ccc(Cl)cc1S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C14H19ClF3N3O2S/c1-10-2-3-11(15)8-12(10)24(22,23)20-9-13(14(16,17)18)21-6-4-19-5-7-21/h2-3,8,13,19-20H,4-7,9H2,1H3
InChIKeyBQNDFRYTXAAWKJ-UHFFFAOYSA-N
XLogP1.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide (CID 120778728) is 5-chloro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide is Cc1ccc(Cl)cc1S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 5-chloro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is BQNDFRYTXAAWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3N3O2S/c1-10-2-3-11(15)8-12(10)24(22,23)20-9-13(14(16,17)18)21-6-4-19-5-7-21/h2-3,8,13,19-20H,4-7,9H2,1H3.
What are the key properties of 5-chloro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide?
5-chloro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 385.84 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 120778728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).