6-chloro-3-[1-(3-cyano-6-methyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-methylsulfonylpyridine-2-carboxamide

C26H21ClN4O5S — CID 169268780

About 6-chloro-3-[1-(3-cyano-6-methyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-methylsulfonylpyridine-2-carboxamide

6-chloro-3-[1-(3-cyano-6-methyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-methylsulfonylpyridine-2-carboxamide (PubChem CID 169268780) has the molecular formula C26H21ClN4O5S and a molecular weight of 537.00 g/mol. Its IUPAC name is 6-chloro-3-[1-(3-cyano-6-methyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-methylsulfonylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[1-(3-cyano-6-methyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-methylsulfonylpyridine-2-carboxamide
• PubChem CID: 169268780
• Molecular Formula: C26H21ClN4O5S
• Molecular Weight: 537.00 g/mol
• Exact Mass: 536.09
• IUPAC Name: 6-chloro-3-[1-(3-cyano-6-methyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-methylsulfonylpyridine-2-carboxamide
• SMILES: Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)NS(C)(=O)=O)c2oc(-c3ccccc3)c(C#N)c(=O)c2c1
• InChI: InChI=1S/C26H21ClN4O5S/c1-14-11-17(15(2)29-20-9-10-21(27)30-22(20)26(33)31-37(3,34)35)25-18(12-14)23(32)19(13-28)24(36-25)16-7-5-4-6-8-16/h4-12,15,29H,1-3H3,(H,31,33)
• InChIKey: MFWFCOOACHRUAG-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 142.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.00
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-(3-cyano-6-methyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-methylsulfonylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[1-(3-cyano-6-methyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-methylsulfonylpyridine-2-carboxamide (CID 169268780) is 6-chloro-3-[1-(3-cyano-6-methyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-methylsulfonylpyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[1-(3-cyano-6-methyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-methylsulfonylpyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[1-(3-cyano-6-methyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-methylsulfonylpyridine-2-carboxamide is Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)NS(C)(=O)=O)c2oc(-c3ccccc3)c(C#N)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[1-(3-cyano-6-methyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-methylsulfonylpyridine-2-carboxamide?

The InChIKey is MFWFCOOACHRUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O5S/c1-14-11-17(15(2)29-20-9-10-21(27)30-22(20)26(33)31-37(3,34)35)25-18(12-14)23(32)19(13-28)24(36-25)16-7-5-4-6-8-16/h4-12,15,29H,1-3H3,(H,31,33).

What are the key properties of 6-chloro-3-[1-(3-cyano-6-methyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-methylsulfonylpyridine-2-carboxamide?

6-chloro-3-[1-(3-cyano-6-methyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-methylsulfonylpyridine-2-carboxamide has a molecular weight of 537.00 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-(3-cyano-6-methyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-methylsulfonylpyridine-2-carboxamide is sourced from PubChem (CID 169268780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).