5-N-tert-butyl-3-chloro-2-N-[2-[(5S)-5-[(2-cyano-5-methylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]thiophene-2,5-disulfonamide

C22H27ClN4O7S3 — CID 142614206

About 5-N-tert-butyl-3-chloro-2-N-[2-[(5S)-5-[(2-cyano-5-methylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]thiophene-2,5-disulfonamide

5-N-tert-butyl-3-chloro-2-N-[2-[(5S)-5-[(2-cyano-5-methylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]thiophene-2,5-disulfonamide (PubChem CID 142614206) has the molecular formula C22H27ClN4O7S3 and a molecular weight of 591.13 g/mol. Its IUPAC name is 5-N-tert-butyl-3-chloro-2-N-[2-[(5S)-5-[(2-cyano-5-methylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]thiophene-2,5-disulfonamide.

Molecular Properties

• Compound Name: 5-N-tert-butyl-3-chloro-2-N-[2-[(5S)-5-[(2-cyano-5-methylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]thiophene-2,5-disulfonamide
• PubChem CID: 142614206
• Molecular Formula: C22H27ClN4O7S3
• Molecular Weight: 591.13 g/mol
• Exact Mass: 590.07
• IUPAC Name: 5-N-tert-butyl-3-chloro-2-N-[2-[(5S)-5-[(2-cyano-5-methylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]thiophene-2,5-disulfonamide
• SMILES: Cc1ccc(C#N)c(OC[C@@H]2CN(CCNS(=O)(=O)c3sc(S(=O)(=O)NC(C)(C)C)cc3Cl)C(=O)O2)c1
• InChI: InChI=1S/C22H27ClN4O7S3/c1-14-5-6-15(11-24)18(9-14)33-13-16-12-27(21(28)34-16)8-7-25-37(31,32)20-17(23)10-19(35-20)36(29,30)26-22(2,3)4/h5-6,9-10,16,25-26H,7-8,12-13H2,1-4H3/t16-/m0/s1
• InChIKey: YLLGWLGSRXMZFB-INIZCTEOSA-N
• XLogP: 2.84
• TPSA: 154.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.13
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-N-tert-butyl-3-chloro-2-N-[2-[(5S)-5-[(2-cyano-5-methylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]thiophene-2,5-disulfonamide?

The IUPAC name of 5-N-tert-butyl-3-chloro-2-N-[2-[(5S)-5-[(2-cyano-5-methylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]thiophene-2,5-disulfonamide (CID 142614206) is 5-N-tert-butyl-3-chloro-2-N-[2-[(5S)-5-[(2-cyano-5-methylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]thiophene-2,5-disulfonamide.

What is the SMILES notation for 5-N-tert-butyl-3-chloro-2-N-[2-[(5S)-5-[(2-cyano-5-methylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]thiophene-2,5-disulfonamide?

The canonical SMILES for 5-N-tert-butyl-3-chloro-2-N-[2-[(5S)-5-[(2-cyano-5-methylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]thiophene-2,5-disulfonamide is Cc1ccc(C#N)c(OC[C@@H]2CN(CCNS(=O)(=O)c3sc(S(=O)(=O)NC(C)(C)C)cc3Cl)C(=O)O2)c1.

What is the InChIKey of 5-N-tert-butyl-3-chloro-2-N-[2-[(5S)-5-[(2-cyano-5-methylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]thiophene-2,5-disulfonamide?

The InChIKey is YLLGWLGSRXMZFB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27ClN4O7S3/c1-14-5-6-15(11-24)18(9-14)33-13-16-12-27(21(28)34-16)8-7-25-37(31,32)20-17(23)10-19(35-20)36(29,30)26-22(2,3)4/h5-6,9-10,16,25-26H,7-8,12-13H2,1-4H3/t16-/m0/s1.

What are the key properties of 5-N-tert-butyl-3-chloro-2-N-[2-[(5S)-5-[(2-cyano-5-methylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]thiophene-2,5-disulfonamide?

5-N-tert-butyl-3-chloro-2-N-[2-[(5S)-5-[(2-cyano-5-methylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]thiophene-2,5-disulfonamide has a molecular weight of 591.13 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-tert-butyl-3-chloro-2-N-[2-[(5S)-5-[(2-cyano-5-methylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]thiophene-2,5-disulfonamide is sourced from PubChem (CID 142614206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).