N-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-3-oxopropan-2-yl]oxyphenyl]methanesulfonamide

C22H29N3O5S — CID 134334486

About N-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-3-oxopropan-2-yl]oxyphenyl]methanesulfonamide

N-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-3-oxopropan-2-yl]oxyphenyl]methanesulfonamide (PubChem CID 134334486) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-3-oxopropan-2-yl]oxyphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-3-oxopropan-2-yl]oxyphenyl]methanesulfonamide
• PubChem CID: 134334486
• Molecular Formula: C22H29N3O5S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.18
• IUPAC Name: N-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-3-oxopropan-2-yl]oxyphenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccccc1OC(C=O)CNCC(O)CN1CCc2ccccc2C1
• InChI: InChI=1S/C22H29N3O5S/c1-31(28,29)24-21-8-4-5-9-22(21)30-20(16-26)13-23-12-19(27)15-25-11-10-17-6-2-3-7-18(17)14-25/h2-9,16,19-20,23-24,27H,10-15H2,1H3
• InChIKey: CSSKAFNACLWKNL-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-3-oxopropan-2-yl]oxyphenyl]methanesulfonamide?

The IUPAC name of N-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-3-oxopropan-2-yl]oxyphenyl]methanesulfonamide (CID 134334486) is N-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-3-oxopropan-2-yl]oxyphenyl]methanesulfonamide.

What is the SMILES notation for N-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-3-oxopropan-2-yl]oxyphenyl]methanesulfonamide?

The canonical SMILES for N-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-3-oxopropan-2-yl]oxyphenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1OC(C=O)CNCC(O)CN1CCc2ccccc2C1.

What is the InChIKey of N-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-3-oxopropan-2-yl]oxyphenyl]methanesulfonamide?

The InChIKey is CSSKAFNACLWKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-31(28,29)24-21-8-4-5-9-22(21)30-20(16-26)13-23-12-19(27)15-25-11-10-17-6-2-3-7-18(17)14-25/h2-9,16,19-20,23-24,27H,10-15H2,1H3.

What are the key properties of N-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-3-oxopropan-2-yl]oxyphenyl]methanesulfonamide?

N-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-3-oxopropan-2-yl]oxyphenyl]methanesulfonamide has a molecular weight of 447.56 g/mol, XLogP of 1.01, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-3-oxopropan-2-yl]oxyphenyl]methanesulfonamide is sourced from PubChem (CID 134334486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).