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

C14H16ClF3N4O2S — CID 120778428

IUPAC3-chloro-2-cyano-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
SMILESN#Cc1c(Cl)cccc1S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C14H16ClF3N4O2S/c15-11-2-1-3-12(10(11)8-19)25(23,24)21-9-13(14(16,17)18)22-6-4-20-5-7-22/h1-3,13,20-21H,4-7,9H2
InChIKeyYMOCPWWFZRQLIP-UHFFFAOYSA-N
MW396.82 g/mol
LogP1.33
Rot. Bonds5

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

3-chloro-2-cyano-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 120778428) has the molecular formula C14H16ClF3N4O2S and a molecular weight of 396.82 g/mol. Its IUPAC name is 3-chloro-2-cyano-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-cyano-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID120778428
Molecular FormulaC14H16ClF3N4O2S
Molecular Weight396.82 g/mol
Exact Mass396.06
IUPAC Name3-chloro-2-cyano-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
SMILESN#Cc1c(Cl)cccc1S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C14H16ClF3N4O2S/c15-11-2-1-3-12(10(11)8-19)25(23,24)21-9-13(14(16,17)18)22-6-4-20-5-7-22/h1-3,13,20-21H,4-7,9H2
InChIKeyYMOCPWWFZRQLIP-UHFFFAOYSA-N
XLogP1.33
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.82
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-cyano-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 3-chloro-2-cyano-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide (CID 120778428) is 3-chloro-2-cyano-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-cyano-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-2-cyano-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide is N#Cc1c(Cl)cccc1S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 3-chloro-2-cyano-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is YMOCPWWFZRQLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N4O2S/c15-11-2-1-3-12(10(11)8-19)25(23,24)21-9-13(14(16,17)18)22-6-4-20-5-7-22/h1-3,13,20-21H,4-7,9H2.
What are the key properties of 3-chloro-2-cyano-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide?
3-chloro-2-cyano-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 396.82 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-cyano-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 120778428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).