2-anilino-5-[[4-[2-[butan-2-yl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile

C31H41N7O5S — CID 58231815

About 2-anilino-5-[[4-[2-[butan-2-yl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile

2-anilino-5-[[4-[2-[butan-2-yl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile (PubChem CID 58231815) has the molecular formula C31H41N7O5S and a molecular weight of 623.78 g/mol. Its IUPAC name is 2-anilino-5-[[4-[2-[butan-2-yl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-anilino-5-[[4-[2-[butan-2-yl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
• PubChem CID: 58231815
• Molecular Formula: C31H41N7O5S
• Molecular Weight: 623.78 g/mol
• Exact Mass: 623.29
• IUPAC Name: 2-anilino-5-[[4-[2-[butan-2-yl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
• SMILES: CCC(C)N(CCO)CCS(=O)(=O)c1ccc(/N=N/c2c(NCCOCCO)nc(Nc3ccccc3)c(C#N)c2C)cc1
• InChI: InChI=1S/C31H41N7O5S/c1-4-23(2)38(15-17-39)16-21-44(41,42)27-12-10-26(11-13-27)36-37-29-24(3)28(22-32)30(34-25-8-6-5-7-9-25)35-31(29)33-14-19-43-20-18-40/h5-13,23,39-40H,4,14-21H2,1-3H3,(H2,33,34,35)/b37-36+
• InChIKey: GUKHNTOHTITAQX-BSRQYYOTSA-N
• XLogP: 4.71
• TPSA: 172.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.78
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-anilino-5-[[4-[2-[butan-2-yl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?

The IUPAC name of 2-anilino-5-[[4-[2-[butan-2-yl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile (CID 58231815) is 2-anilino-5-[[4-[2-[butan-2-yl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile.

What is the SMILES notation for 2-anilino-5-[[4-[2-[butan-2-yl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?

The canonical SMILES for 2-anilino-5-[[4-[2-[butan-2-yl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile is CCC(C)N(CCO)CCS(=O)(=O)c1ccc(/N=N/c2c(NCCOCCO)nc(Nc3ccccc3)c(C#N)c2C)cc1.

What is the InChIKey of 2-anilino-5-[[4-[2-[butan-2-yl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?

The InChIKey is GUKHNTOHTITAQX-BSRQYYOTSA-N. The full InChI is InChI=1S/C31H41N7O5S/c1-4-23(2)38(15-17-39)16-21-44(41,42)27-12-10-26(11-13-27)36-37-29-24(3)28(22-32)30(34-25-8-6-5-7-9-25)35-31(29)33-14-19-43-20-18-40/h5-13,23,39-40H,4,14-21H2,1-3H3,(H2,33,34,35)/b37-36+.

What are the key properties of 2-anilino-5-[[4-[2-[butan-2-yl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?

2-anilino-5-[[4-[2-[butan-2-yl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile has a molecular weight of 623.78 g/mol, XLogP of 4.71, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-anilino-5-[[4-[2-[butan-2-yl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 58231815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).