4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-6-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzonitrile

C22H24ClN3O3S — CID 67382748

IUPAC4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-6-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzonitrile
SMILESCS(=O)(=O)c1ccc2c(c1)[C@@H](Oc1ccc(C#N)cc1Cl)[C@H](N1CCC[C@@H](N)C1)C2
InChIInChI=1S/C22H24ClN3O3S/c1-30(27,28)17-6-5-15-10-20(26-8-2-3-16(25)13-26)22(18(15)11-17)29-21-7-4-14(12-24)9-19(21)23/h4-7,9,11,16,20,22H,2-3,8,10,13,25H2,1H3/t16-,20-,22-/m1/s1
InChIKeyLDFGFOSKTBPNLN-BSLALVQMSA-N
MW445.97 g/mol
LogP3.08
Rot. Bonds4

About 4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-6-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzonitrile

4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-6-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzonitrile (PubChem CID 67382748) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-6-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-6-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzonitrile
PubChem CID67382748
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-6-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzonitrile
SMILESCS(=O)(=O)c1ccc2c(c1)[C@@H](Oc1ccc(C#N)cc1Cl)[C@H](N1CCC[C@@H](N)C1)C2
InChIInChI=1S/C22H24ClN3O3S/c1-30(27,28)17-6-5-15-10-20(26-8-2-3-16(25)13-26)22(18(15)11-17)29-21-7-4-14(12-24)9-19(21)23/h4-7,9,11,16,20,22H,2-3,8,10,13,25H2,1H3/t16-,20-,22-/m1/s1
InChIKeyLDFGFOSKTBPNLN-BSLALVQMSA-N
XLogP3.08
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-6-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzonitrile?
The IUPAC name of 4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-6-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzonitrile (CID 67382748) is 4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-6-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-6-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzonitrile?
The canonical SMILES for 4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-6-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzonitrile is CS(=O)(=O)c1ccc2c(c1)[C@@H](Oc1ccc(C#N)cc1Cl)[C@H](N1CCC[C@@H](N)C1)C2.
What is the InChIKey of 4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-6-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzonitrile?
The InChIKey is LDFGFOSKTBPNLN-BSLALVQMSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-30(27,28)17-6-5-15-10-20(26-8-2-3-16(25)13-26)22(18(15)11-17)29-21-7-4-14(12-24)9-19(21)23/h4-7,9,11,16,20,22H,2-3,8,10,13,25H2,1H3/t16-,20-,22-/m1/s1.
What are the key properties of 4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-6-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzonitrile?
4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-6-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzonitrile has a molecular weight of 445.97 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-6-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzonitrile is sourced from PubChem (CID 67382748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).