3-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethylbenzenesulfonamide

C18H21ClFN3O4S2 — CID 652727

IUPAC3-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(Cl)c1
InChIInChI=1S/C18H21ClFN3O4S2/c1-21(2)28(24,25)16-7-8-18(17(19)13-16)22-9-11-23(12-10-22)29(26,27)15-5-3-14(20)4-6-15/h3-8,13H,9-12H2,1-2H3
InChIKeyHJAPVMMLKRVSJW-UHFFFAOYSA-N
MW461.97 g/mol
LogP2.24
Rot. Bonds5

About 3-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethylbenzenesulfonamide

3-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 652727) has the molecular formula C18H21ClFN3O4S2 and a molecular weight of 461.97 g/mol. Its IUPAC name is 3-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID652727
Molecular FormulaC18H21ClFN3O4S2
Molecular Weight461.97 g/mol
Exact Mass461.06
IUPAC Name3-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(Cl)c1
InChIInChI=1S/C18H21ClFN3O4S2/c1-21(2)28(24,25)16-7-8-18(17(19)13-16)22-9-11-23(12-10-22)29(26,27)15-5-3-14(20)4-6-15/h3-8,13H,9-12H2,1-2H3
InChIKeyHJAPVMMLKRVSJW-UHFFFAOYSA-N
XLogP2.24
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethylbenzenesulfonamide (CID 652727) is 3-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is HJAPVMMLKRVSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O4S2/c1-21(2)28(24,25)16-7-8-18(17(19)13-16)22-9-11-23(12-10-22)29(26,27)15-5-3-14(20)4-6-15/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 3-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethylbenzenesulfonamide?
3-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 461.97 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 652727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).