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

C23H27N3O4S — CID 53012687

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

N-[4-[[1-[2-(cyclopropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide (PubChem CID 53012687) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[4-[[1-[2-(cyclopropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[[1-[2-(cyclopropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
• PubChem CID: 53012687
• Molecular Formula: C23H27N3O4S
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.17
• IUPAC Name: N-[4-[[1-[2-(cyclopropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)NC2CC2)cc1
• InChI: InChI=1S/C23H27N3O4S/c1-2-22(27)24-18-9-11-19(12-10-18)31(29,30)26-14-13-16-5-3-4-6-20(16)21(26)15-23(28)25-17-7-8-17/h3-6,9-12,17,21H,2,7-8,13-15H2,1H3,(H,24,27)(H,25,28)
• InChIKey: UUJYEAGAPODBTB-UHFFFAOYSA-N
• XLogP: 2.99
• 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	441.55
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[4-[[1-[2-(cyclopropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide (CID 53012687) is N-[4-[[1-[2-(cyclopropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide.

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

The canonical SMILES for N-[4-[[1-[2-(cyclopropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide is CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)NC2CC2)cc1.

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

The InChIKey is UUJYEAGAPODBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-2-22(27)24-18-9-11-19(12-10-18)31(29,30)26-14-13-16-5-3-4-6-20(16)21(26)15-23(28)25-17-7-8-17/h3-6,9-12,17,21H,2,7-8,13-15H2,1H3,(H,24,27)(H,25,28).

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

N-[4-[[1-[2-(cyclopropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide has a molecular weight of 441.55 g/mol, XLogP of 2.99, 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-(cyclopropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide is sourced from PubChem (CID 53012687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).