N-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide

C23H29N3O4S — CID 53012686

About N-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide

N-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide (PubChem CID 53012686) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
• PubChem CID: 53012686
• Molecular Formula: C23H29N3O4S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.19
• IUPAC Name: N-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)NC(C)C)cc1
• InChI: InChI=1S/C23H29N3O4S/c1-4-22(27)25-18-9-11-19(12-10-18)31(29,30)26-14-13-17-7-5-6-8-20(17)21(26)15-23(28)24-16(2)3/h5-12,16,21H,4,13-15H2,1-3H3,(H,24,28)(H,25,27)
• InChIKey: KLWFYOVFYJEYDT-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide?

The IUPAC name of N-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide (CID 53012686) is N-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide.

What is the SMILES notation for N-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide?

The canonical SMILES for N-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide is CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)NC(C)C)cc1.

What is the InChIKey of N-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide?

The InChIKey is KLWFYOVFYJEYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-4-22(27)25-18-9-11-19(12-10-18)31(29,30)26-14-13-17-7-5-6-8-20(17)21(26)15-23(28)24-16(2)3/h5-12,16,21H,4,13-15H2,1-3H3,(H,24,28)(H,25,27).

What are the key properties of N-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide?

N-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide has a molecular weight of 443.57 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide is sourced from PubChem (CID 53012686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).