4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-5-[4-chloro-2-(4-chlorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine

C27H30Cl2N3O5S2- — CID 139484709

About 4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-5-[4-chloro-2-(4-chlorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine

4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-5-[4-chloro-2-(4-chlorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine (PubChem CID 139484709) has the molecular formula C27H30Cl2N3O5S2- and a molecular weight of 611.59 g/mol. Its IUPAC name is 4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-5-[4-chloro-2-(4-chlorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine.

Molecular Properties

• Compound Name: 4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-5-[4-chloro-2-(4-chlorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
• PubChem CID: 139484709
• Molecular Formula: C27H30Cl2N3O5S2-
• Molecular Weight: 611.59 g/mol
• Exact Mass: 610.10
• IUPAC Name: 4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-5-[4-chloro-2-(4-chlorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
• SMILES: C[C@H](NS(=O)C(C)(C)C)c1cc(=O)n(C)cc1-c1cc(CCNS(=O)[O-])c(Cl)cc1C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H31Cl2N3O5S2/c1-16(31-38(35)27(2,3)4)20-14-25(33)32(5)15-23(20)21-12-18(10-11-30-39(36)37)24(29)13-22(21)26(34)17-6-8-19(28)9-7-17/h6-9,12-16,30-31H,10-11H2,1-5H3,(H,36,37)/p-1/t16-,38?/m0/s1
• InChIKey: MSDSWWYJPQBGAY-NRTNLVKCSA-M
• XLogP: 4.63
• TPSA: 120.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.59
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-5-[4-chloro-2-(4-chlorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine?

The IUPAC name of 4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-5-[4-chloro-2-(4-chlorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine (CID 139484709) is 4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-5-[4-chloro-2-(4-chlorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine.

What is the SMILES notation for 4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-5-[4-chloro-2-(4-chlorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine?

The canonical SMILES for 4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-5-[4-chloro-2-(4-chlorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine is C[C@H](NS(=O)C(C)(C)C)c1cc(=O)n(C)cc1-c1cc(CCNS(=O)[O-])c(Cl)cc1C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-5-[4-chloro-2-(4-chlorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine?

The InChIKey is MSDSWWYJPQBGAY-NRTNLVKCSA-M. The full InChI is InChI=1S/C27H31Cl2N3O5S2/c1-16(31-38(35)27(2,3)4)20-14-25(33)32(5)15-23(20)21-12-18(10-11-30-39(36)37)24(29)13-22(21)26(34)17-6-8-19(28)9-7-17/h6-9,12-16,30-31H,10-11H2,1-5H3,(H,36,37)/p-1/t16-,38?/m0/s1.

What are the key properties of 4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-5-[4-chloro-2-(4-chlorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine?

4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-5-[4-chloro-2-(4-chlorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine has a molecular weight of 611.59 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-5-[4-chloro-2-(4-chlorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine is sourced from PubChem (CID 139484709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).