2-[5-[4-[(3,4-dichlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid

C22H26Cl2N2O4S — CID 68963143

IUPAC2-[5-[4-[(3,4-dichlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2C(C)CN(Cc3ccc(Cl)c(Cl)c3)CC2C)cc1CC(=O)O
InChIInChI=1S/C22H26Cl2N2O4S/c1-14-4-6-19(9-18(14)10-22(27)28)31(29,30)26-15(2)11-25(12-16(26)3)13-17-5-7-20(23)21(24)8-17/h4-9,15-16H,10-13H2,1-3H3,(H,27,28)
InChIKeyFNUJCACSWXFGRY-UHFFFAOYSA-N
MW485.43 g/mol
LogP4.21
Rot. Bonds6

About 2-[5-[4-[(3,4-dichlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid

2-[5-[4-[(3,4-dichlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid (PubChem CID 68963143) has the molecular formula C22H26Cl2N2O4S and a molecular weight of 485.43 g/mol. Its IUPAC name is 2-[5-[4-[(3,4-dichlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[(3,4-dichlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
PubChem CID68963143
Molecular FormulaC22H26Cl2N2O4S
Molecular Weight485.43 g/mol
Exact Mass484.10
IUPAC Name2-[5-[4-[(3,4-dichlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2C(C)CN(Cc3ccc(Cl)c(Cl)c3)CC2C)cc1CC(=O)O
InChIInChI=1S/C22H26Cl2N2O4S/c1-14-4-6-19(9-18(14)10-22(27)28)31(29,30)26-15(2)11-25(12-16(26)3)13-17-5-7-20(23)21(24)8-17/h4-9,15-16H,10-13H2,1-3H3,(H,27,28)
InChIKeyFNUJCACSWXFGRY-UHFFFAOYSA-N
XLogP4.21
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-[4-[(3,4-dichlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid with MolForge

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Related Compounds

2-[3-[2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid
CID 68958087
2-[1-[(3,4-dichlorophenyl)methyl]azetidin-3-yl]acetic acid
CID 64617121
2-[5-[[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethyl-1,4-diazepan-1-yl]sulfanyl]-2-methylphenyl]acetic acid
CID 143445689
1-benzyl-4-(3-chloro-4-methylphenyl)sulfonyl-2,6-dimethylpiperazine
CID 110657740
2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoic acid
CID 30053258
1-benzyl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine
CID 1239307
1-[(3-chloro-4-methylphenyl)methyl]-3-(difluoromethylsulfonylmethyl)azetidine
CID 167806090
2-[1-(3,4-dichlorophenyl)sulfonylazetidin-3-yl]acetic acid
CID 64618221
1-[[4-[(3,4-dichlorophenyl)methoxy]-2,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid
CID 176930599
2-[5-[(2R,6S)-4-[2-(4-chlorophenyl)acetyl]-2,6-dimethylpiperazin-1-yl]sulfinyl-2-methylphenyl]acetic acid
CID 71198269
2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548256
3-(3,4-dichlorophenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780418

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(3,4-dichlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The IUPAC name of 2-[5-[4-[(3,4-dichlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid (CID 68963143) is 2-[5-[4-[(3,4-dichlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[5-[4-[(3,4-dichlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[5-[4-[(3,4-dichlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid is Cc1ccc(S(=O)(=O)N2C(C)CN(Cc3ccc(Cl)c(Cl)c3)CC2C)cc1CC(=O)O.
What is the InChIKey of 2-[5-[4-[(3,4-dichlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The InChIKey is FNUJCACSWXFGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O4S/c1-14-4-6-19(9-18(14)10-22(27)28)31(29,30)26-15(2)11-25(12-16(26)3)13-17-5-7-20(23)21(24)8-17/h4-9,15-16H,10-13H2,1-3H3,(H,27,28).
What are the key properties of 2-[5-[4-[(3,4-dichlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
2-[5-[4-[(3,4-dichlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid has a molecular weight of 485.43 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(3,4-dichlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid is sourced from PubChem (CID 68963143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).