3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide

C30H32ClN3O5S — CID 174170791

About 3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide

3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide (PubChem CID 174170791) has the molecular formula C30H32ClN3O5S and a molecular weight of 582.12 g/mol. Its IUPAC name is 3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide
• PubChem CID: 174170791
• Molecular Formula: C30H32ClN3O5S
• Molecular Weight: 582.12 g/mol
• Exact Mass: 581.18
• IUPAC Name: 3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)NS(C)(=O)=O)c2oc(-c3cccc(C(C)(C)C)c3)c(C)c(=O)c2c1
• InChI: InChI=1S/C30H32ClN3O5S/c1-16-13-21(18(3)32-23-11-12-24(31)33-25(23)29(36)34-40(7,37)38)28-22(14-16)26(35)17(2)27(39-28)19-9-8-10-20(15-19)30(4,5)6/h8-15,18,32H,1-7H3,(H,34,36)/t18-/m1/s1
• InChIKey: PTIDSWNKUGZTMU-GOSISDBHSA-N
• XLogP: 6.29
• TPSA: 118.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.12
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide?

The IUPAC name of 3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide (CID 174170791) is 3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide.

What is the SMILES notation for 3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide?

The canonical SMILES for 3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)NS(C)(=O)=O)c2oc(-c3cccc(C(C)(C)C)c3)c(C)c(=O)c2c1.

What is the InChIKey of 3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide?

The InChIKey is PTIDSWNKUGZTMU-GOSISDBHSA-N. The full InChI is InChI=1S/C30H32ClN3O5S/c1-16-13-21(18(3)32-23-11-12-24(31)33-25(23)29(36)34-40(7,37)38)28-22(14-16)26(35)17(2)27(39-28)19-9-8-10-20(15-19)30(4,5)6/h8-15,18,32H,1-7H3,(H,34,36)/t18-/m1/s1.

What are the key properties of 3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide?

3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide has a molecular weight of 582.12 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide is sourced from PubChem (CID 174170791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).