(3R)-1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol

C20H21Cl2NO4S — CID 58393493

IUPAC(3R)-1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
SMILESCS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](O)C2)cc1
InChIInChI=1S/C20H21Cl2NO4S/c1-28(25,26)15-4-2-14(3-5-15)27-20-17-8-12(21)9-18(22)16(17)10-19(20)23-7-6-13(24)11-23/h2-5,8-9,13,19-20,24H,6-7,10-11H2,1H3/t13-,19+,20+/m1/s1
InChIKeyXZAVYLHZRRXARE-CWVNLOTRSA-N
MW442.36 g/mol
LogP3.51
Rot. Bonds4

About (3R)-1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol

(3R)-1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol (PubChem CID 58393493) has the molecular formula C20H21Cl2NO4S and a molecular weight of 442.36 g/mol. Its IUPAC name is (3R)-1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
PubChem CID58393493
Molecular FormulaC20H21Cl2NO4S
Molecular Weight442.36 g/mol
Exact Mass441.06
IUPAC Name(3R)-1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
SMILESCS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](O)C2)cc1
InChIInChI=1S/C20H21Cl2NO4S/c1-28(25,26)15-4-2-14(3-5-15)27-20-17-8-12(21)9-18(22)16(17)10-19(20)23-7-6-13(24)11-23/h2-5,8-9,13,19-20,24H,6-7,10-11H2,1H3/t13-,19+,20+/m1/s1
InChIKeyXZAVYLHZRRXARE-CWVNLOTRSA-N
XLogP3.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol (CID 58393493) is (3R)-1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol is CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](O)C2)cc1.
What is the InChIKey of (3R)-1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
The InChIKey is XZAVYLHZRRXARE-CWVNLOTRSA-N. The full InChI is InChI=1S/C20H21Cl2NO4S/c1-28(25,26)15-4-2-14(3-5-15)27-20-17-8-12(21)9-18(22)16(17)10-19(20)23-7-6-13(24)11-23/h2-5,8-9,13,19-20,24H,6-7,10-11H2,1H3/t13-,19+,20+/m1/s1.
What are the key properties of (3R)-1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
(3R)-1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol has a molecular weight of 442.36 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 58393493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).