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

C23H26Cl2N2O3S — CID 67310894

IUPAC5-[(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
SMILESCN1CC2CN([C@H]3Cc4c(Cl)cc(Cl)cc4[C@H]3Oc3ccc(S(C)(=O)=O)cc3)CC2C1
InChIInChI=1S/C23H26Cl2N2O3S/c1-26-10-14-12-27(13-15(14)11-26)22-9-19-20(7-16(24)8-21(19)25)23(22)30-17-3-5-18(6-4-17)31(2,28)29/h3-8,14-15,22-23H,9-13H2,1-2H3/t14?,15?,22-,23+/m0/s1
InChIKeyMHJPMDYQFUOPCC-HNASYBTASA-N
MW481.45 g/mol
LogP3.94
Rot. Bonds4

About 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

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 (PubChem CID 67310894) has the molecular formula C23H26Cl2N2O3S and a molecular weight of 481.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID67310894
Molecular FormulaC23H26Cl2N2O3S
Molecular Weight481.45 g/mol
Exact Mass480.10
IUPAC Name5-[(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
SMILESCN1CC2CN([C@H]3Cc4c(Cl)cc(Cl)cc4[C@H]3Oc3ccc(S(C)(=O)=O)cc3)CC2C1
InChIInChI=1S/C23H26Cl2N2O3S/c1-26-10-14-12-27(13-15(14)11-26)22-9-19-20(7-16(24)8-21(19)25)23(22)30-17-3-5-18(6-4-17)31(2,28)29/h3-8,14-15,22-23H,9-13H2,1-2H3/t14?,15?,22-,23+/m0/s1
InChIKeyMHJPMDYQFUOPCC-HNASYBTASA-N
XLogP3.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-4-methylpiperazine
CID 76775141
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
(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-[[(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
1-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-methylimidazol-2-one
CID 67310278

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC2CN([C@H]3Cc4c(Cl)cc(Cl)cc4[C@H]3Oc3ccc(S(C)(=O)=O)cc3)CC2C1.
What is the InChIKey of 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?
The InChIKey is MHJPMDYQFUOPCC-HNASYBTASA-N. The full InChI is InChI=1S/C23H26Cl2N2O3S/c1-26-10-14-12-27(13-15(14)11-26)22-9-19-20(7-16(24)8-21(19)25)23(22)30-17-3-5-18(6-4-17)31(2,28)29/h3-8,14-15,22-23H,9-13H2,1-2H3/t14?,15?,22-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 481.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67310894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).