(1R,2S,3S)-5,7-dichloro-2-[(3R)-3-(ethylamino)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-ol

C23H28Cl2N2O4S — CID 67338990

IUPAC(1R,2S,3S)-5,7-dichloro-2-[(3R)-3-(ethylamino)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-ol
SMILESCCN[C@@H]1CCCN([C@H]2[C@H](O)c3c(Cl)cc(Cl)cc3[C@@H]2Oc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C23H28Cl2N2O4S/c1-3-26-15-5-4-10-27(13-15)21-22(28)20-18(11-14(24)12-19(20)25)23(21)31-16-6-8-17(9-7-16)32(2,29)30/h6-9,11-12,15,21-23,26,28H,3-5,10,13H2,1-2H3/t15-,21+,22-,23+/m1/s1
InChIKeyKCCGCQMBVRZMGA-IUBJVUOCSA-N
MW499.46 g/mol
LogP4.01
Rot. Bonds6

About (1R,2S,3S)-5,7-dichloro-2-[(3R)-3-(ethylamino)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-ol

(1R,2S,3S)-5,7-dichloro-2-[(3R)-3-(ethylamino)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-ol (PubChem CID 67338990) has the molecular formula C23H28Cl2N2O4S and a molecular weight of 499.46 g/mol. Its IUPAC name is (1R,2S,3S)-5,7-dichloro-2-[(3R)-3-(ethylamino)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name(1R,2S,3S)-5,7-dichloro-2-[(3R)-3-(ethylamino)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-ol
PubChem CID67338990
Molecular FormulaC23H28Cl2N2O4S
Molecular Weight499.46 g/mol
Exact Mass498.11
IUPAC Name(1R,2S,3S)-5,7-dichloro-2-[(3R)-3-(ethylamino)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-ol
SMILESCCN[C@@H]1CCCN([C@H]2[C@H](O)c3c(Cl)cc(Cl)cc3[C@@H]2Oc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C23H28Cl2N2O4S/c1-3-26-15-5-4-10-27(13-15)21-22(28)20-18(11-14(24)12-19(20)25)23(21)31-16-6-8-17(9-7-16)32(2,29)30/h6-9,11-12,15,21-23,26,28H,3-5,10,13H2,1-2H3/t15-,21+,22-,23+/m1/s1
InChIKeyKCCGCQMBVRZMGA-IUBJVUOCSA-N
XLogP4.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.46
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2S,3S)-5,7-dichloro-2-[(3R)-3-(ethylamino)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-ol with MolForge

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Related Compounds

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
(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
1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-4-methylpiperazine
CID 76775141
(3R)-1-[(1R,2S)-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-N-(3,3,3-trifluoropropyl)piperidin-3-amine
CID 67310925
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
(3R)-1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-3-methylpiperazine
CID 58393941
[(3R)-1-[(1R,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamic acid
CID 118524147
tert-butyl N-[(3R)-1-[(1S,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate
CID 90077833

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-5,7-dichloro-2-[(3R)-3-(ethylamino)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of (1R,2S,3S)-5,7-dichloro-2-[(3R)-3-(ethylamino)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-ol (CID 67338990) is (1R,2S,3S)-5,7-dichloro-2-[(3R)-3-(ethylamino)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for (1R,2S,3S)-5,7-dichloro-2-[(3R)-3-(ethylamino)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for (1R,2S,3S)-5,7-dichloro-2-[(3R)-3-(ethylamino)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-ol is CCN[C@@H]1CCCN([C@H]2[C@H](O)c3c(Cl)cc(Cl)cc3[C@@H]2Oc2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of (1R,2S,3S)-5,7-dichloro-2-[(3R)-3-(ethylamino)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-ol?
The InChIKey is KCCGCQMBVRZMGA-IUBJVUOCSA-N. The full InChI is InChI=1S/C23H28Cl2N2O4S/c1-3-26-15-5-4-10-27(13-15)21-22(28)20-18(11-14(24)12-19(20)25)23(21)31-16-6-8-17(9-7-16)32(2,29)30/h6-9,11-12,15,21-23,26,28H,3-5,10,13H2,1-2H3/t15-,21+,22-,23+/m1/s1.
What are the key properties of (1R,2S,3S)-5,7-dichloro-2-[(3R)-3-(ethylamino)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-ol?
(1R,2S,3S)-5,7-dichloro-2-[(3R)-3-(ethylamino)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-ol has a molecular weight of 499.46 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-5,7-dichloro-2-[(3R)-3-(ethylamino)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 67338990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).