2-[[(3R)-1-[(1R,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]amino]acetonitrile

C23H25Cl2N3O3S — CID 87350882

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

2-[[(3R)-1-[(1R,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]amino]acetonitrile (PubChem CID 87350882) has the molecular formula C23H25Cl2N3O3S and a molecular weight of 494.44 g/mol. Its IUPAC name is 2-[[(3R)-1-[(1R,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]amino]acetonitrile.

Molecular Properties

• Compound Name: 2-[[(3R)-1-[(1R,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]amino]acetonitrile
• PubChem CID: 87350882
• Molecular Formula: C23H25Cl2N3O3S
• Molecular Weight: 494.44 g/mol
• Exact Mass: 493.10
• IUPAC Name: 2-[[(3R)-1-[(1R,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]amino]acetonitrile
• SMILES: CS(=O)(=O)c1ccc(O[C@@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCC[C@@H](NCC#N)C2)cc1
• InChI: InChI=1S/C23H25Cl2N3O3S/c1-32(29,30)18-6-4-17(5-7-18)31-23-20-11-15(24)12-21(25)19(20)13-22(23)28-10-2-3-16(14-28)27-9-8-26/h4-7,11-12,16,22-23,27H,2-3,9-10,13-14H2,1H3/t16-,22+,23-/m1/s1
• InChIKey: AGLIHKUFGCINAD-UZFJHSOTSA-N
• XLogP: 4.02
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.44
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-[(1R,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]amino]acetonitrile?

The IUPAC name of 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) is 2-[[(3R)-1-[(1R,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]amino]acetonitrile.

What is the SMILES notation for 2-[[(3R)-1-[(1R,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]amino]acetonitrile?

The canonical SMILES for 2-[[(3R)-1-[(1R,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]amino]acetonitrile is CS(=O)(=O)c1ccc(O[C@@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCC[C@@H](NCC#N)C2)cc1.

What is the InChIKey of 2-[[(3R)-1-[(1R,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]amino]acetonitrile?

The InChIKey is AGLIHKUFGCINAD-UZFJHSOTSA-N. The full InChI is InChI=1S/C23H25Cl2N3O3S/c1-32(29,30)18-6-4-17(5-7-18)31-23-20-11-15(24)12-21(25)19(20)13-22(23)28-10-2-3-16(14-28)27-9-8-26/h4-7,11-12,16,22-23,27H,2-3,9-10,13-14H2,1H3/t16-,22+,23-/m1/s1.

What are the key properties of 2-[[(3R)-1-[(1R,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]amino]acetonitrile?

2-[[(3R)-1-[(1R,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]amino]acetonitrile has a molecular weight of 494.44 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R)-1-[(1R,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]amino]acetonitrile is sourced from PubChem (CID 87350882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).