N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide

C30H36ClN5O3S — CID 58714315

About N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide

N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide (PubChem CID 58714315) has the molecular formula C30H36ClN5O3S and a molecular weight of 582.17 g/mol. Its IUPAC name is N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 58714315
• Molecular Formula: C30H36ClN5O3S
• Molecular Weight: 582.17 g/mol
• Exact Mass: 581.22
• IUPAC Name: N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC[C@@H]2Cc3ccccc3CN2)CC1
• InChI: InChI=1S/C30H36ClN5O3S/c1-40(38,39)34-27-8-4-5-9-29(27)35-14-16-36(17-15-35)30(37)28(18-22-10-12-25(31)13-11-22)33-21-26-19-23-6-2-3-7-24(23)20-32-26/h2-13,26,28,32-34H,14-21H2,1H3/t26-,28+/m0/s1
• InChIKey: GMKMISTTZYJZKC-XTEPFMGCSA-N
• XLogP: 3.28
• TPSA: 93.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.17
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide (CID 58714315) is N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC[C@@H]2Cc3ccccc3CN2)CC1.

What is the InChIKey of N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide?

The InChIKey is GMKMISTTZYJZKC-XTEPFMGCSA-N. The full InChI is InChI=1S/C30H36ClN5O3S/c1-40(38,39)34-27-8-4-5-9-29(27)35-14-16-36(17-15-35)30(37)28(18-22-10-12-25(31)13-11-22)33-21-26-19-23-6-2-3-7-24(23)20-32-26/h2-13,26,28,32-34H,14-21H2,1H3/t26-,28+/m0/s1.

What are the key properties of N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide?

N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide has a molecular weight of 582.17 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 58714315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).