1-[4-chloro-6-fluoro-1-(3-methyl-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine

C21H24ClFN2O3S — CID 67310868

IUPAC1-[4-chloro-6-fluoro-1-(3-methyl-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine
SMILESCc1cc(OC2c3cc(F)cc(Cl)c3CC2N2CCNCC2)ccc1S(C)(=O)=O
InChIInChI=1S/C21H24ClFN2O3S/c1-13-9-15(3-4-20(13)29(2,26)27)28-21-17-10-14(23)11-18(22)16(17)12-19(21)25-7-5-24-6-8-25/h3-4,9-11,19,21,24H,5-8,12H2,1-2H3
InChIKeySJXYPJPPNNYHFD-UHFFFAOYSA-N
MW438.95 g/mol
LogP3.14
Rot. Bonds4

About 1-[4-chloro-6-fluoro-1-(3-methyl-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine

1-[4-chloro-6-fluoro-1-(3-methyl-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine (PubChem CID 67310868) has the molecular formula C21H24ClFN2O3S and a molecular weight of 438.95 g/mol. Its IUPAC name is 1-[4-chloro-6-fluoro-1-(3-methyl-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine.

Molecular Properties

Compound Name1-[4-chloro-6-fluoro-1-(3-methyl-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine
PubChem CID67310868
Molecular FormulaC21H24ClFN2O3S
Molecular Weight438.95 g/mol
Exact Mass438.12
IUPAC Name1-[4-chloro-6-fluoro-1-(3-methyl-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine
SMILESCc1cc(OC2c3cc(F)cc(Cl)c3CC2N2CCNCC2)ccc1S(C)(=O)=O
InChIInChI=1S/C21H24ClFN2O3S/c1-13-9-15(3-4-20(13)29(2,26)27)28-21-17-10-14(23)11-18(22)16(17)12-19(21)25-7-5-24-6-8-25/h3-4,9-11,19,21,24H,5-8,12H2,1-2H3
InChIKeySJXYPJPPNNYHFD-UHFFFAOYSA-N
XLogP3.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.95
LogP ≤ 53.14
H-Bond Donors ≤ 51
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
1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-4-methylpiperazine
CID 76775141
(3R)-1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-3-methylpiperazine
CID 58393941
1-[4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]-1,4-diazepane
CID 76775018
4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide
CID 138491408
2-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,7-diazaspiro[4.4]nonane
CID 76775093
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
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]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
8-[[(1S,2R)-4,6-dichloro-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-5-fluoroquinoline
CID 67310022

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-fluoro-1-(3-methyl-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine?
The IUPAC name of 1-[4-chloro-6-fluoro-1-(3-methyl-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine (CID 67310868) is 1-[4-chloro-6-fluoro-1-(3-methyl-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine.
What is the SMILES notation for 1-[4-chloro-6-fluoro-1-(3-methyl-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine?
The canonical SMILES for 1-[4-chloro-6-fluoro-1-(3-methyl-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine is Cc1cc(OC2c3cc(F)cc(Cl)c3CC2N2CCNCC2)ccc1S(C)(=O)=O.
What is the InChIKey of 1-[4-chloro-6-fluoro-1-(3-methyl-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine?
The InChIKey is SJXYPJPPNNYHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O3S/c1-13-9-15(3-4-20(13)29(2,26)27)28-21-17-10-14(23)11-18(22)16(17)12-19(21)25-7-5-24-6-8-25/h3-4,9-11,19,21,24H,5-8,12H2,1-2H3.
What are the key properties of 1-[4-chloro-6-fluoro-1-(3-methyl-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine?
1-[4-chloro-6-fluoro-1-(3-methyl-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine has a molecular weight of 438.95 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-fluoro-1-(3-methyl-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine is sourced from PubChem (CID 67310868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).