1-[(2R,6S)-4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid

C24H28F2N2O5S — CID 69072105

IUPAC1-[(2R,6S)-4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid
SMILESCc1cc(N2C[C@@H](C)N(S(=O)(=O)C3(C(=O)O)CCc4ccccc43)[C@@H](C)C2)ccc1OC(F)F
InChIInChI=1S/C24H28F2N2O5S/c1-15-12-19(8-9-21(15)33-23(25)26)27-13-16(2)28(17(3)14-27)34(31,32)24(22(29)30)11-10-18-6-4-5-7-20(18)24/h4-9,12,16-17,23H,10-11,13-14H2,1-3H3,(H,29,30)/t16-,17+,24?
InChIKeyNZLCOWRVHVRAAD-LDSCYUJKSA-N
MW494.56 g/mol
LogP3.75
Rot. Bonds6

About 1-[(2R,6S)-4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid

1-[(2R,6S)-4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid (PubChem CID 69072105) has the molecular formula C24H28F2N2O5S and a molecular weight of 494.56 g/mol. Its IUPAC name is 1-[(2R,6S)-4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2R,6S)-4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid
PubChem CID69072105
Molecular FormulaC24H28F2N2O5S
Molecular Weight494.56 g/mol
Exact Mass494.17
IUPAC Name1-[(2R,6S)-4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid
SMILESCc1cc(N2C[C@@H](C)N(S(=O)(=O)C3(C(=O)O)CCc4ccccc43)[C@@H](C)C2)ccc1OC(F)F
InChIInChI=1S/C24H28F2N2O5S/c1-15-12-19(8-9-21(15)33-23(25)26)27-13-16(2)28(17(3)14-27)34(31,32)24(22(29)30)11-10-18-6-4-5-7-20(18)24/h4-9,12,16-17,23H,10-11,13-14H2,1-3H3,(H,29,30)/t16-,17+,24?
InChIKeyNZLCOWRVHVRAAD-LDSCYUJKSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2R,6S)-4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-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 1-[(2R,6S)-4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid?
The IUPAC name of 1-[(2R,6S)-4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid (CID 69072105) is 1-[(2R,6S)-4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid.
What is the SMILES notation for 1-[(2R,6S)-4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid?
The canonical SMILES for 1-[(2R,6S)-4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid is Cc1cc(N2C[C@@H](C)N(S(=O)(=O)C3(C(=O)O)CCc4ccccc43)[C@@H](C)C2)ccc1OC(F)F.
What is the InChIKey of 1-[(2R,6S)-4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid?
The InChIKey is NZLCOWRVHVRAAD-LDSCYUJKSA-N. The full InChI is InChI=1S/C24H28F2N2O5S/c1-15-12-19(8-9-21(15)33-23(25)26)27-13-16(2)28(17(3)14-27)34(31,32)24(22(29)30)11-10-18-6-4-5-7-20(18)24/h4-9,12,16-17,23H,10-11,13-14H2,1-3H3,(H,29,30)/t16-,17+,24?.
What are the key properties of 1-[(2R,6S)-4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid?
1-[(2R,6S)-4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid has a molecular weight of 494.56 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid is sourced from PubChem (CID 69072105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).