6-[4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid

C24H28F2N2O5S — CID 67045789

IUPAC6-[4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESCc1cc(N2CC(C)N(S(=O)(=O)c3ccc4c(c3)C(C(=O)O)CC4)C(C)C2)ccc1OC(F)F
InChIInChI=1S/C24H28F2N2O5S/c1-14-10-18(6-9-22(14)33-24(25)26)27-12-15(2)28(16(3)13-27)34(31,32)19-7-4-17-5-8-20(23(29)30)21(17)11-19/h4,6-7,9-11,15-16,20,24H,5,8,12-13H2,1-3H3,(H,29,30)
InChIKeySWVPKHAFZJSNJV-UHFFFAOYSA-N
MW494.56 g/mol
LogP4.00
Rot. Bonds6

About 6-[4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid

6-[4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid (PubChem CID 67045789) has the molecular formula C24H28F2N2O5S and a molecular weight of 494.56 g/mol. Its IUPAC name is 6-[4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid.

Molecular Properties

Compound Name6-[4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
PubChem CID67045789
Molecular FormulaC24H28F2N2O5S
Molecular Weight494.56 g/mol
Exact Mass494.17
IUPAC Name6-[4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESCc1cc(N2CC(C)N(S(=O)(=O)c3ccc4c(c3)C(C(=O)O)CC4)C(C)C2)ccc1OC(F)F
InChIInChI=1S/C24H28F2N2O5S/c1-14-10-18(6-9-22(14)33-24(25)26)27-12-15(2)28(16(3)13-27)34(31,32)19-7-4-17-5-8-20(23(29)30)21(17)11-19/h4,6-7,9-11,15-16,20,24H,5,8,12-13H2,1-3H3,(H,29,30)
InChIKeySWVPKHAFZJSNJV-UHFFFAOYSA-N
XLogP4.00
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
The IUPAC name of 6-[4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid (CID 67045789) is 6-[4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid.
What is the SMILES notation for 6-[4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
The canonical SMILES for 6-[4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid is Cc1cc(N2CC(C)N(S(=O)(=O)c3ccc4c(c3)C(C(=O)O)CC4)C(C)C2)ccc1OC(F)F.
What is the InChIKey of 6-[4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
The InChIKey is SWVPKHAFZJSNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O5S/c1-14-10-18(6-9-22(14)33-24(25)26)27-12-15(2)28(16(3)13-27)34(31,32)19-7-4-17-5-8-20(23(29)30)21(17)11-19/h4,6-7,9-11,15-16,20,24H,5,8,12-13H2,1-3H3,(H,29,30).
What are the key properties of 6-[4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
6-[4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid has a molecular weight of 494.56 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid is sourced from PubChem (CID 67045789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).