6-[4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid

C21H22Cl2N2O4S — CID 67045750

IUPAC6-[4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESCC1CN(S(=O)(=O)c2ccc3c(c2)C(C(=O)O)CC3)CCN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl2N2O4S/c1-13-12-24(8-9-25(13)15-4-7-19(22)20(23)10-15)30(28,29)16-5-2-14-3-6-17(21(26)27)18(14)11-16/h2,4-5,7,10-11,13,17H,3,6,8-9,12H2,1H3,(H,26,27)
InChIKeyMBZOOWUBDFLJPT-UHFFFAOYSA-N
MW469.39 g/mol
LogP4.01
Rot. Bonds4

About 6-[4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid

6-[4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid (PubChem CID 67045750) has the molecular formula C21H22Cl2N2O4S and a molecular weight of 469.39 g/mol. Its IUPAC name is 6-[4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid.

Molecular Properties

Compound Name6-[4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
PubChem CID67045750
Molecular FormulaC21H22Cl2N2O4S
Molecular Weight469.39 g/mol
Exact Mass468.07
IUPAC Name6-[4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESCC1CN(S(=O)(=O)c2ccc3c(c2)C(C(=O)O)CC3)CCN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl2N2O4S/c1-13-12-24(8-9-25(13)15-4-7-19(22)20(23)10-15)30(28,29)16-5-2-14-3-6-17(21(26)27)18(14)11-16/h2,4-5,7,10-11,13,17H,3,6,8-9,12H2,1H3,(H,26,27)
InChIKeyMBZOOWUBDFLJPT-UHFFFAOYSA-N
XLogP4.01
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid with MolForge

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Related Compounds

6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 67046030
6-[2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 67045752
4-(3-chloro-4-fluorophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine
CID 3315256
6-[4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 67045789
4-(3,4-dimethylphenyl)sulfonyl-2-methyl-1-(4-methylphenyl)piperazine
CID 19682975
1-(4-chlorophenyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 3708259
cyclobutyl-[5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 20853279
4-(3,4-dichlorophenyl)-2-ethyl-1-[[3-(hydroperoxymethyl)-2,3-dihydro-1H-inden-5-yl]sulfonyl]piperazine
CID 89204082
4-(4-iodophenyl)sulfonyl-2-methyl-1-(4-methylphenyl)piperazine
CID 5154775
4-(benzenesulfonyl)-2-methyl-1-(3-methylphenyl)piperazine
CID 3406889
3-chloro-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 63397150
4-(1,3-benzodioxol-5-ylsulfonyl)-2-methyl-1-phenylpiperazine
CID 110658063

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
The IUPAC name of 6-[4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid (CID 67045750) is 6-[4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid.
What is the SMILES notation for 6-[4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
The canonical SMILES for 6-[4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid is CC1CN(S(=O)(=O)c2ccc3c(c2)C(C(=O)O)CC3)CCN1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-[4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
The InChIKey is MBZOOWUBDFLJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O4S/c1-13-12-24(8-9-25(13)15-4-7-19(22)20(23)10-15)30(28,29)16-5-2-14-3-6-17(21(26)27)18(14)11-16/h2,4-5,7,10-11,13,17H,3,6,8-9,12H2,1H3,(H,26,27).
What are the key properties of 6-[4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
6-[4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid has a molecular weight of 469.39 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid is sourced from PubChem (CID 67045750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).