4-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]anilino]-N,N-dimethylbenzenesulfinamide

C24H26ClFN4OS — CID 145433226

IUPAC4-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]anilino]-N,N-dimethylbenzenesulfinamide
SMILESCN(C)S(=O)c1ccc(Nc2ccccc2N2CCN(c3ccc(Cl)cc3F)CC2)cc1
InChIInChI=1S/C24H26ClFN4OS/c1-28(2)32(31)20-10-8-19(9-11-20)27-22-5-3-4-6-24(22)30-15-13-29(14-16-30)23-12-7-18(25)17-21(23)26/h3-12,17,27H,13-16H2,1-2H3
InChIKeyYLMINHJOSBSYAI-UHFFFAOYSA-N
MW473.02 g/mol
LogP5.13
Rot. Bonds6

About 4-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]anilino]-N,N-dimethylbenzenesulfinamide

4-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]anilino]-N,N-dimethylbenzenesulfinamide (PubChem CID 145433226) has the molecular formula C24H26ClFN4OS and a molecular weight of 473.02 g/mol. Its IUPAC name is 4-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]anilino]-N,N-dimethylbenzenesulfinamide.

Molecular Properties

Compound Name4-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]anilino]-N,N-dimethylbenzenesulfinamide
PubChem CID145433226
Molecular FormulaC24H26ClFN4OS
Molecular Weight473.02 g/mol
Exact Mass472.15
IUPAC Name4-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]anilino]-N,N-dimethylbenzenesulfinamide
SMILESCN(C)S(=O)c1ccc(Nc2ccccc2N2CCN(c3ccc(Cl)cc3F)CC2)cc1
InChIInChI=1S/C24H26ClFN4OS/c1-28(2)32(31)20-10-8-19(9-11-20)27-22-5-3-4-6-24(22)30-15-13-29(14-16-30)23-12-7-18(25)17-21(23)26/h3-12,17,27H,13-16H2,1-2H3
InChIKeyYLMINHJOSBSYAI-UHFFFAOYSA-N
XLogP5.13
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.02
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-[2-(azepan-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfinamide
CID 156739155
1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 143462132
1-(4-chloro-2-fluorophenyl)piperazine
CID 2783123
N-(4-chloro-2-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2654092
4-N,4-N-dimethyl-1-N-[2-[4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]phenyl]benzene-1,4-disulfinamide
CID 156739187
N-(2,5-dichlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 2120382
4-[2-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]phenyl]sulfinyl-N,N-dimethylbenzenesulfonamide
CID 156503450
N-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 162754277
(2-anilino-4-chlorophenyl)boronic acid
CID 67831922
1-[2-fluoro-4-(hydroxyamino)phenyl]piperidin-4-one
CID 156515873
1-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid
CID 156503762
4-(2-fluoro-4-methylsulfinylphenyl)piperazine-1-carboxylic acid
CID 139465495

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]anilino]-N,N-dimethylbenzenesulfinamide?
The IUPAC name of 4-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]anilino]-N,N-dimethylbenzenesulfinamide (CID 145433226) is 4-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]anilino]-N,N-dimethylbenzenesulfinamide.
What is the SMILES notation for 4-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]anilino]-N,N-dimethylbenzenesulfinamide?
The canonical SMILES for 4-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]anilino]-N,N-dimethylbenzenesulfinamide is CN(C)S(=O)c1ccc(Nc2ccccc2N2CCN(c3ccc(Cl)cc3F)CC2)cc1.
What is the InChIKey of 4-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]anilino]-N,N-dimethylbenzenesulfinamide?
The InChIKey is YLMINHJOSBSYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4OS/c1-28(2)32(31)20-10-8-19(9-11-20)27-22-5-3-4-6-24(22)30-15-13-29(14-16-30)23-12-7-18(25)17-21(23)26/h3-12,17,27H,13-16H2,1-2H3.
What are the key properties of 4-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]anilino]-N,N-dimethylbenzenesulfinamide?
4-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]anilino]-N,N-dimethylbenzenesulfinamide has a molecular weight of 473.02 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]anilino]-N,N-dimethylbenzenesulfinamide is sourced from PubChem (CID 145433226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).