3-(4-benzylpiperazine-1-carbonyl)-N,N-diethyl-4-fluorobenzenesulfonamide

C22H28FN3O3S — CID 26535171

IUPAC3-(4-benzylpiperazine-1-carbonyl)-N,N-diethyl-4-fluorobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H28FN3O3S/c1-3-26(4-2)30(28,29)19-10-11-21(23)20(16-19)22(27)25-14-12-24(13-15-25)17-18-8-6-5-7-9-18/h5-11,16H,3-4,12-15,17H2,1-2H3
InChIKeyAKUOIFGBXRCSIS-UHFFFAOYSA-N
MW433.55 g/mol
LogP2.81
Rot. Bonds7

About 3-(4-benzylpiperazine-1-carbonyl)-N,N-diethyl-4-fluorobenzenesulfonamide

3-(4-benzylpiperazine-1-carbonyl)-N,N-diethyl-4-fluorobenzenesulfonamide (PubChem CID 26535171) has the molecular formula C22H28FN3O3S and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-(4-benzylpiperazine-1-carbonyl)-N,N-diethyl-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-(4-benzylpiperazine-1-carbonyl)-N,N-diethyl-4-fluorobenzenesulfonamide
PubChem CID26535171
Molecular FormulaC22H28FN3O3S
Molecular Weight433.55 g/mol
Exact Mass433.18
IUPAC Name3-(4-benzylpiperazine-1-carbonyl)-N,N-diethyl-4-fluorobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H28FN3O3S/c1-3-26(4-2)30(28,29)19-10-11-21(23)20(16-19)22(27)25-14-12-24(13-15-25)17-18-8-6-5-7-9-18/h5-11,16H,3-4,12-15,17H2,1-2H3
InChIKeyAKUOIFGBXRCSIS-UHFFFAOYSA-N
XLogP2.81
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-ethylbenzenesulfonamide
CID 2970012
4-chloro-N,N-diethyl-3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 31328097
4-fluoro-N,N-dimethyl-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 27243877
4-fluoro-3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 55408277
4-chloro-N,N-diethyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 78774378
N,N-diethyl-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 30868024
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
CID 648267
3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 26535449
4-chloro-3-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 46478927
N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide
CID 3517149
N,N-diethyl-3-(4-phenylpiperazine-1-carbonyl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 29198849
N,N-diethyl-4-fluoro-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzenesulfonamide
CID 46438809

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazine-1-carbonyl)-N,N-diethyl-4-fluorobenzenesulfonamide?
The IUPAC name of 3-(4-benzylpiperazine-1-carbonyl)-N,N-diethyl-4-fluorobenzenesulfonamide (CID 26535171) is 3-(4-benzylpiperazine-1-carbonyl)-N,N-diethyl-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-(4-benzylpiperazine-1-carbonyl)-N,N-diethyl-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-(4-benzylpiperazine-1-carbonyl)-N,N-diethyl-4-fluorobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-(4-benzylpiperazine-1-carbonyl)-N,N-diethyl-4-fluorobenzenesulfonamide?
The InChIKey is AKUOIFGBXRCSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3S/c1-3-26(4-2)30(28,29)19-10-11-21(23)20(16-19)22(27)25-14-12-24(13-15-25)17-18-8-6-5-7-9-18/h5-11,16H,3-4,12-15,17H2,1-2H3.
What are the key properties of 3-(4-benzylpiperazine-1-carbonyl)-N,N-diethyl-4-fluorobenzenesulfonamide?
3-(4-benzylpiperazine-1-carbonyl)-N,N-diethyl-4-fluorobenzenesulfonamide has a molecular weight of 433.55 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazine-1-carbonyl)-N,N-diethyl-4-fluorobenzenesulfonamide is sourced from PubChem (CID 26535171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).