N-[2-hydroxy-4-(2H-tetrazol-5-yl)phenyl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C27H22N6O4S — CID 167928345

About N-[2-hydroxy-4-(2H-tetrazol-5-yl)phenyl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[2-hydroxy-4-(2H-tetrazol-5-yl)phenyl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 167928345) has the molecular formula C27H22N6O4S and a molecular weight of 526.58 g/mol. Its IUPAC name is N-[2-hydroxy-4-(2H-tetrazol-5-yl)phenyl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-hydroxy-4-(2H-tetrazol-5-yl)phenyl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 167928345
• Molecular Formula: C27H22N6O4S
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.14
• IUPAC Name: N-[2-hydroxy-4-(2H-tetrazol-5-yl)phenyl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: O=C(Nc1ccc(-c2nn[nH]n2)cc1O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C27H22N6O4S/c34-25-15-20(26-29-31-32-30-26)10-12-23(25)28-27(35)24-14-19-7-3-4-8-21(19)16-33(24)38(36,37)22-11-9-17-5-1-2-6-18(17)13-22/h1-13,15,24,34H,14,16H2,(H,28,35)(H,29,30,31,32)
• InChIKey: SKPBEAJMXZBCPE-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 141.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-4-(2H-tetrazol-5-yl)phenyl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of N-[2-hydroxy-4-(2H-tetrazol-5-yl)phenyl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 167928345) is N-[2-hydroxy-4-(2H-tetrazol-5-yl)phenyl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for N-[2-hydroxy-4-(2H-tetrazol-5-yl)phenyl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for N-[2-hydroxy-4-(2H-tetrazol-5-yl)phenyl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(Nc1ccc(-c2nn[nH]n2)cc1O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of N-[2-hydroxy-4-(2H-tetrazol-5-yl)phenyl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is SKPBEAJMXZBCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O4S/c34-25-15-20(26-29-31-32-30-26)10-12-23(25)28-27(35)24-14-19-7-3-4-8-21(19)16-33(24)38(36,37)22-11-9-17-5-1-2-6-18(17)13-22/h1-13,15,24,34H,14,16H2,(H,28,35)(H,29,30,31,32).

What are the key properties of N-[2-hydroxy-4-(2H-tetrazol-5-yl)phenyl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

N-[2-hydroxy-4-(2H-tetrazol-5-yl)phenyl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 526.58 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-hydroxy-4-(2H-tetrazol-5-yl)phenyl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 167928345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).