1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-4-methylpiperazine

C21H24Cl2N2O3S — CID 76775141

IUPAC1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-4-methylpiperazine
SMILESCN1CCN(C2Cc3c(Cl)cc(Cl)cc3C2Oc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C21H24Cl2N2O3S/c1-24-7-9-25(10-8-24)20-13-17-18(11-14(22)12-19(17)23)21(20)28-15-3-5-16(6-4-15)29(2,26)27/h3-6,11-12,20-21H,7-10,13H2,1-2H3
InChIKeyPFKBBYARZSIFRN-UHFFFAOYSA-N
MW455.41 g/mol
LogP3.69
Rot. Bonds4

About 1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-4-methylpiperazine

1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-4-methylpiperazine (PubChem CID 76775141) has the molecular formula C21H24Cl2N2O3S and a molecular weight of 455.41 g/mol. Its IUPAC name is 1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-4-methylpiperazine
PubChem CID76775141
Molecular FormulaC21H24Cl2N2O3S
Molecular Weight455.41 g/mol
Exact Mass454.09
IUPAC Name1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-4-methylpiperazine
SMILESCN1CCN(C2Cc3c(Cl)cc(Cl)cc3C2Oc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C21H24Cl2N2O3S/c1-24-7-9-25(10-8-24)20-13-17-18(11-14(22)12-19(17)23)21(20)28-15-3-5-16(6-4-15)29(2,26)27/h3-6,11-12,20-21H,7-10,13H2,1-2H3
InChIKeyPFKBBYARZSIFRN-UHFFFAOYSA-N
XLogP3.69
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine
CID 58393477
1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine
CID 76774907
5-[(1R,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 67310894
(3R)-1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 58393493
1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 67337392
1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-3-methylsulfonylpyrrolidine
CID 76775046
(3R)-1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-3-methylpiperazine
CID 58393941
2-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,7-diazaspiro[4.4]nonane
CID 76775093
2-[[(3R)-1-[(1R,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]amino]acetonitrile
CID 87350882
4-[[(1S,2R)-4,6-dichloro-2-(4,4-difluoropiperidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide
CID 67310462
1-(4,6-dichloro-1-phenoxy-2,3-dihydro-1H-inden-2-yl)pyrrolidine
CID 90369189
1-[4-chloro-6-fluoro-1-(3-methyl-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine
CID 67310868

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-4-methylpiperazine?
The IUPAC name of 1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-4-methylpiperazine (CID 76775141) is 1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-4-methylpiperazine?
The canonical SMILES for 1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-4-methylpiperazine is CN1CCN(C2Cc3c(Cl)cc(Cl)cc3C2Oc2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of 1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-4-methylpiperazine?
The InChIKey is PFKBBYARZSIFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3S/c1-24-7-9-25(10-8-24)20-13-17-18(11-14(22)12-19(17)23)21(20)28-15-3-5-16(6-4-15)29(2,26)27/h3-6,11-12,20-21H,7-10,13H2,1-2H3.
What are the key properties of 1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-4-methylpiperazine?
1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-4-methylpiperazine has a molecular weight of 455.41 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-4-methylpiperazine is sourced from PubChem (CID 76775141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).