4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide

C18H22FN3O4S2 — CID 1168550

IUPAC4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C18H22FN3O4S2/c1-20(2)27(23,24)17-7-9-18(10-8-17)28(25,26)22-13-11-21(12-14-22)16-5-3-15(19)4-6-16/h3-10H,11-14H2,1-2H3
InChIKeyMPZQHILWTFNCRE-UHFFFAOYSA-N
MW427.52 g/mol
LogP1.59
Rot. Bonds5

About 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide

4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide (PubChem CID 1168550) has the molecular formula C18H22FN3O4S2 and a molecular weight of 427.52 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide
PubChem CID1168550
Molecular FormulaC18H22FN3O4S2
Molecular Weight427.52 g/mol
Exact Mass427.10
IUPAC Name4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C18H22FN3O4S2/c1-20(2)27(23,24)17-7-9-18(10-8-17)28(25,26)22-13-11-21(12-14-22)16-5-3-15(19)4-6-16/h3-10H,11-14H2,1-2H3
InChIKeyMPZQHILWTFNCRE-UHFFFAOYSA-N
XLogP1.59
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide (CID 1168550) is 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide?
The InChIKey is MPZQHILWTFNCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4S2/c1-20(2)27(23,24)17-7-9-18(10-8-17)28(25,26)22-13-11-21(12-14-22)16-5-3-15(19)4-6-16/h3-10H,11-14H2,1-2H3.
What are the key properties of 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide?
4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide has a molecular weight of 427.52 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 1168550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).