2-[5-[[5-(acetyldiazenyl)naphthalen-1-yl]sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C35H37N3O7S — CID 90377426

About 2-[5-[[5-(acetyldiazenyl)naphthalen-1-yl]sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-[[5-(acetyldiazenyl)naphthalen-1-yl]sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90377426) has the molecular formula C35H37N3O7S and a molecular weight of 643.76 g/mol. Its IUPAC name is 2-[5-[[5-(acetyldiazenyl)naphthalen-1-yl]sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[5-(acetyldiazenyl)naphthalen-1-yl]sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 90377426
• Molecular Formula: C35H37N3O7S
• Molecular Weight: 643.76 g/mol
• Exact Mass: 643.24
• IUPAC Name: 2-[5-[[5-(acetyldiazenyl)naphthalen-1-yl]sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CC(=O)/N=N/c1cccc2c(S(=O)(=O)Nc3cc(C)c(-c4ccc5c(c4)CCCO5)c(C(OC(C)(C)C)C(=O)O)c3C)cccc12
• InChI: InChI=1S/C35H37N3O7S/c1-20-18-28(38-46(42,43)30-14-8-11-25-26(30)12-7-13-27(25)37-36-22(3)39)21(2)32(33(34(40)41)45-35(4,5)6)31(20)24-15-16-29-23(19-24)10-9-17-44-29/h7-8,11-16,18-19,33,38H,9-10,17H2,1-6H3,(H,40,41)/b37-36+
• InChIKey: JPTPCBKPADTDJC-BSRQYYOTSA-N
• XLogP: 7.82
• TPSA: 143.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.76
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-(acetyldiazenyl)naphthalen-1-yl]sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[5-[[5-(acetyldiazenyl)naphthalen-1-yl]sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90377426) is 2-[5-[[5-(acetyldiazenyl)naphthalen-1-yl]sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[5-[[5-(acetyldiazenyl)naphthalen-1-yl]sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[5-[[5-(acetyldiazenyl)naphthalen-1-yl]sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC(=O)/N=N/c1cccc2c(S(=O)(=O)Nc3cc(C)c(-c4ccc5c(c4)CCCO5)c(C(OC(C)(C)C)C(=O)O)c3C)cccc12.

What is the InChIKey of 2-[5-[[5-(acetyldiazenyl)naphthalen-1-yl]sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is JPTPCBKPADTDJC-BSRQYYOTSA-N. The full InChI is InChI=1S/C35H37N3O7S/c1-20-18-28(38-46(42,43)30-14-8-11-25-26(30)12-7-13-27(25)37-36-22(3)39)21(2)32(33(34(40)41)45-35(4,5)6)31(20)24-15-16-29-23(19-24)10-9-17-44-29/h7-8,11-16,18-19,33,38H,9-10,17H2,1-6H3,(H,40,41)/b37-36+.

What are the key properties of 2-[5-[[5-(acetyldiazenyl)naphthalen-1-yl]sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[5-[[5-(acetyldiazenyl)naphthalen-1-yl]sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 643.76 g/mol, XLogP of 7.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[5-(acetyldiazenyl)naphthalen-1-yl]sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90377426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).