1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide

C27H37N3O3S — CID 27798668

About 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide

1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 27798668) has the molecular formula C27H37N3O3S and a molecular weight of 483.68 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide
• PubChem CID: 27798668
• Molecular Formula: C27H37N3O3S
• Molecular Weight: 483.68 g/mol
• Exact Mass: 483.26
• IUPAC Name: 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide
• SMILES: CCc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)N(C)C)cc1
• InChI: InChI=1S/C27H37N3O3S/c1-4-20-8-10-22(11-9-20)26(29(2)3)19-28-27(31)23-14-16-30(17-15-23)34(32,33)25-13-12-21-6-5-7-24(21)18-25/h8-13,18,23,26H,4-7,14-17,19H2,1-3H3,(H,28,31)/t26-/m1/s1
• InChIKey: GQNGLGVKESTTBJ-AREMUKBSSA-N
• XLogP: 3.56
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.68
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide (CID 27798668) is 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide is CCc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)N(C)C)cc1.

What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide?

The InChIKey is GQNGLGVKESTTBJ-AREMUKBSSA-N. The full InChI is InChI=1S/C27H37N3O3S/c1-4-20-8-10-22(11-9-20)26(29(2)3)19-28-27(31)23-14-16-30(17-15-23)34(32,33)25-13-12-21-6-5-7-24(21)18-25/h8-13,18,23,26H,4-7,14-17,19H2,1-3H3,(H,28,31)/t26-/m1/s1.

What are the key properties of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide?

1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 483.68 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 27798668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).