N-[4-[[(1R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide

C27H28FN3O4S — CID 95069118

About N-[4-[[(1R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide

N-[4-[[(1R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide (PubChem CID 95069118) has the molecular formula C27H28FN3O4S and a molecular weight of 509.60 g/mol. Its IUPAC name is N-[4-[[(1R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[[(1R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
• PubChem CID: 95069118
• Molecular Formula: C27H28FN3O4S
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.18
• IUPAC Name: N-[4-[[(1R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)NCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C27H28FN3O4S/c1-2-26(32)30-22-11-13-23(14-12-22)36(34,35)31-16-15-20-5-3-4-6-24(20)25(31)17-27(33)29-18-19-7-9-21(28)10-8-19/h3-14,25H,2,15-18H2,1H3,(H,29,33)(H,30,32)/t25-/m1/s1
• InChIKey: UEECWWSVJJVBGZ-RUZDIDTESA-N
• XLogP: 4.17
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide?

The IUPAC name of N-[4-[[(1R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide (CID 95069118) is N-[4-[[(1R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide.

What is the SMILES notation for N-[4-[[(1R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide?

The canonical SMILES for N-[4-[[(1R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide is CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)NCc2ccc(F)cc2)cc1.

What is the InChIKey of N-[4-[[(1R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide?

The InChIKey is UEECWWSVJJVBGZ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28FN3O4S/c1-2-26(32)30-22-11-13-23(14-12-22)36(34,35)31-16-15-20-5-3-4-6-24(20)25(31)17-27(33)29-18-19-7-9-21(28)10-8-19/h3-14,25H,2,15-18H2,1H3,(H,29,33)(H,30,32)/t25-/m1/s1.

What are the key properties of N-[4-[[(1R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide?

N-[4-[[(1R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide has a molecular weight of 509.60 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(1R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide is sourced from PubChem (CID 95069118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).