N-[2-(2-amino-2-oxoethyl)phenyl]-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide

C24H22ClN3O4S — CID 55604009

About N-[2-(2-amino-2-oxoethyl)phenyl]-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide

N-[2-(2-amino-2-oxoethyl)phenyl]-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (PubChem CID 55604009) has the molecular formula C24H22ClN3O4S and a molecular weight of 483.98 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethyl)phenyl]-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.

Molecular Properties

• Compound Name: N-[2-(2-amino-2-oxoethyl)phenyl]-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
• PubChem CID: 55604009
• Molecular Formula: C24H22ClN3O4S
• Molecular Weight: 483.98 g/mol
• Exact Mass: 483.10
• IUPAC Name: N-[2-(2-amino-2-oxoethyl)phenyl]-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
• SMILES: NC(=O)Cc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl
• InChI: InChI=1S/C24H22ClN3O4S/c25-21-10-9-19(33(31,32)28-12-11-16-5-1-2-7-18(16)15-28)14-20(21)24(30)27-22-8-4-3-6-17(22)13-23(26)29/h1-10,14H,11-13,15H2,(H2,26,29)(H,27,30)
• InChIKey: UIRZFQINBDEBIY-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 109.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.98
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethyl)phenyl]-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?

The IUPAC name of N-[2-(2-amino-2-oxoethyl)phenyl]-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (CID 55604009) is N-[2-(2-amino-2-oxoethyl)phenyl]-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.

What is the SMILES notation for N-[2-(2-amino-2-oxoethyl)phenyl]-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?

The canonical SMILES for N-[2-(2-amino-2-oxoethyl)phenyl]-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is NC(=O)Cc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl.

What is the InChIKey of N-[2-(2-amino-2-oxoethyl)phenyl]-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?

The InChIKey is UIRZFQINBDEBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4S/c25-21-10-9-19(33(31,32)28-12-11-16-5-1-2-7-18(16)15-28)14-20(21)24(30)27-22-8-4-3-6-17(22)13-23(26)29/h1-10,14H,11-13,15H2,(H2,26,29)(H,27,30).

What are the key properties of N-[2-(2-amino-2-oxoethyl)phenyl]-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?

N-[2-(2-amino-2-oxoethyl)phenyl]-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide has a molecular weight of 483.98 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-amino-2-oxoethyl)phenyl]-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is sourced from PubChem (CID 55604009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).