4-chloro-3-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide

C20H20Cl2FN3O4S — CID 46478927

IUPAC4-chloro-3-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(C(=O)c3cc(Cl)ccc3F)CC2)c1
InChIInChI=1S/C20H20Cl2FN3O4S/c1-24(2)31(29,30)14-4-5-17(22)15(12-14)19(27)25-7-9-26(10-8-25)20(28)16-11-13(21)3-6-18(16)23/h3-6,11-12H,7-10H2,1-2H3
InChIKeyKIOANHVMTHPJLQ-UHFFFAOYSA-N
MW488.37 g/mol
LogP2.98
Rot. Bonds4

About 4-chloro-3-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide

4-chloro-3-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 46478927) has the molecular formula C20H20Cl2FN3O4S and a molecular weight of 488.37 g/mol. Its IUPAC name is 4-chloro-3-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
PubChem CID46478927
Molecular FormulaC20H20Cl2FN3O4S
Molecular Weight488.37 g/mol
Exact Mass487.05
IUPAC Name4-chloro-3-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(C(=O)c3cc(Cl)ccc3F)CC2)c1
InChIInChI=1S/C20H20Cl2FN3O4S/c1-24(2)31(29,30)14-4-5-17(22)15(12-14)19(27)25-7-9-26(10-8-25)20(28)16-11-13(21)3-6-18(16)23/h3-6,11-12H,7-10H2,1-2H3
InChIKeyKIOANHVMTHPJLQ-UHFFFAOYSA-N
XLogP2.98
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azetidine-1-carbonyl)-4-chloro-N,N-dimethylbenzenesulfonamide
CID 78802366
4-fluoro-N,N-dimethyl-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 27243877
3-(4-acetylpiperazine-1-carbonyl)-4-chloro-N-(4-fluorophenyl)-N-methylbenzenesulfonamide
CID 24983157
(5-chloro-2-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47136662
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 108533710
2-chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784
3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N,N,4-trimethylbenzenesulfonamide
CID 9146351
3-(azocane-1-carbonyl)-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 51145580
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-chloro-N,N-dimethylbenzenesulfonamide
CID 2427761
4-chloro-N,N-diethyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 78774378
(5-chloro-2-fluorophenyl)-piperazin-1-ylmethanone
CID 16769233
(5-chloro-2-fluorophenyl)-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27757766

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-chloro-3-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide (CID 46478927) is 4-chloro-3-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-3-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-chloro-3-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(C(=O)c3cc(Cl)ccc3F)CC2)c1.
What is the InChIKey of 4-chloro-3-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is KIOANHVMTHPJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2FN3O4S/c1-24(2)31(29,30)14-4-5-17(22)15(12-14)19(27)25-7-9-26(10-8-25)20(28)16-11-13(21)3-6-18(16)23/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 4-chloro-3-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
4-chloro-3-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 488.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 46478927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).