6-chloro-3-[[(1R)-1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide

C28H23ClN4O6S — CID 170419701

About 6-chloro-3-[[(1R)-1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide

6-chloro-3-[[(1R)-1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide (PubChem CID 170419701) has the molecular formula C28H23ClN4O6S and a molecular weight of 579.03 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
• PubChem CID: 170419701
• Molecular Formula: C28H23ClN4O6S
• Molecular Weight: 579.03 g/mol
• Exact Mass: 578.10
• IUPAC Name: 6-chloro-3-[[(1R)-1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)NS(C)(=O)=O)c2oc(-c3ccccc3)c(-c3cnoc3)c(=O)c2c1
• InChI: InChI=1S/C28H23ClN4O6S/c1-15-11-19(16(2)31-21-9-10-22(29)32-24(21)28(35)33-40(3,36)37)27-20(12-15)25(34)23(18-13-30-38-14-18)26(39-27)17-7-5-4-6-8-17/h4-14,16,31H,1-3H3,(H,33,35)/t16-/m1/s1
• InChIKey: JCKHWTAYOSHXLB-MRXNPFEDSA-N
• XLogP: 5.33
• TPSA: 144.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.03
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[(1R)-1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[[(1R)-1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide (CID 170419701) is 6-chloro-3-[[(1R)-1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)NS(C)(=O)=O)c2oc(-c3ccccc3)c(-c3cnoc3)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

The InChIKey is JCKHWTAYOSHXLB-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H23ClN4O6S/c1-15-11-19(16(2)31-21-9-10-22(29)32-24(21)28(35)33-40(3,36)37)27-20(12-15)25(34)23(18-13-30-38-14-18)26(39-27)17-7-5-4-6-8-17/h4-14,16,31H,1-3H3,(H,33,35)/t16-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

6-chloro-3-[[(1R)-1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide has a molecular weight of 579.03 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide is sourced from PubChem (CID 170419701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).