[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

C25H30N2O5S — CID 2553434

About [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (PubChem CID 2553434) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

Molecular Properties

• Compound Name: [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
• PubChem CID: 2553434
• Molecular Formula: C25H30N2O5S
• Molecular Weight: 470.59 g/mol
• Exact Mass: 470.19
• IUPAC Name: [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
• SMILES: C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
• InChI: InChI=1S/C25H30N2O5S/c1-18-7-2-5-12-23(18)26-24(28)17-32-25(29)20-10-6-11-22(15-20)33(30,31)27-14-13-19-8-3-4-9-21(19)16-27/h3-4,6,8-11,15,18,23H,2,5,7,12-14,16-17H2,1H3,(H,26,28)/t18-,23-/m0/s1
• InChIKey: RCAVRNJIZQXCRQ-MBSDFSHPSA-N
• XLogP: 3.29
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.59
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?

The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (CID 2553434) is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?

The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.

What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?

The InChIKey is RCAVRNJIZQXCRQ-MBSDFSHPSA-N. The full InChI is InChI=1S/C25H30N2O5S/c1-18-7-2-5-12-23(18)26-24(28)17-32-25(29)20-10-6-11-22(15-20)33(30,31)27-14-13-19-8-3-4-9-21(19)16-27/h3-4,6,8-11,15,18,23H,2,5,7,12-14,16-17H2,1H3,(H,26,28)/t18-,23-/m0/s1.

What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate has a molecular weight of 470.59 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is sourced from PubChem (CID 2553434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).