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

C21H23Cl2NO5S2 — CID 76775046

IUPAC1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-3-methylsulfonylpyrrolidine
SMILESCS(=O)(=O)c1ccc(OC2c3cc(Cl)cc(Cl)c3CC2N2CCC(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C21H23Cl2NO5S2/c1-30(25,26)15-5-3-14(4-6-15)29-21-18-9-13(22)10-19(23)17(18)11-20(21)24-8-7-16(12-24)31(2,27)28/h3-6,9-10,16,20-21H,7-8,11-12H2,1-2H3
InChIKeyWQOJTRVGDDNTGQ-UHFFFAOYSA-N
MW504.46 g/mol
LogP3.56
Rot. Bonds5

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

1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-3-methylsulfonylpyrrolidine (PubChem CID 76775046) has the molecular formula C21H23Cl2NO5S2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-3-methylsulfonylpyrrolidine.

Molecular Properties

Compound Name1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-3-methylsulfonylpyrrolidine
PubChem CID76775046
Molecular FormulaC21H23Cl2NO5S2
Molecular Weight504.46 g/mol
Exact Mass503.04
IUPAC Name1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-3-methylsulfonylpyrrolidine
SMILESCS(=O)(=O)c1ccc(OC2c3cc(Cl)cc(Cl)c3CC2N2CCC(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C21H23Cl2NO5S2/c1-30(25,26)15-5-3-14(4-6-15)29-21-18-9-13(22)10-19(23)17(18)11-20(21)24-8-7-16(12-24)31(2,27)28/h3-6,9-10,16,20-21H,7-8,11-12H2,1-2H3
InChIKeyWQOJTRVGDDNTGQ-UHFFFAOYSA-N
XLogP3.56
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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]-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-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine
CID 58393477
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]piperazine
CID 76774907
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
2-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,7-diazaspiro[4.4]nonane
CID 76775093
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
(3R)-1-[(1R,2R)-4,6-dichloro-1-phenoxy-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine
CID 58393865

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-3-methylsulfonylpyrrolidine?
The IUPAC name of 1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-3-methylsulfonylpyrrolidine (CID 76775046) is 1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-3-methylsulfonylpyrrolidine.
What is the SMILES notation for 1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-3-methylsulfonylpyrrolidine?
The canonical SMILES for 1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-3-methylsulfonylpyrrolidine is CS(=O)(=O)c1ccc(OC2c3cc(Cl)cc(Cl)c3CC2N2CCC(S(C)(=O)=O)C2)cc1.
What is the InChIKey of 1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-3-methylsulfonylpyrrolidine?
The InChIKey is WQOJTRVGDDNTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO5S2/c1-30(25,26)15-5-3-14(4-6-15)29-21-18-9-13(22)10-19(23)17(18)11-20(21)24-8-7-16(12-24)31(2,27)28/h3-6,9-10,16,20-21H,7-8,11-12H2,1-2H3.
What are the key properties of 1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-3-methylsulfonylpyrrolidine?
1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-3-methylsulfonylpyrrolidine has a molecular weight of 504.46 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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]-3-methylsulfonylpyrrolidine is sourced from PubChem (CID 76775046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).