(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide

C20H22ClN3O4S2 — CID 100541457

About (2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide

(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide (PubChem CID 100541457) has the molecular formula C20H22ClN3O4S2 and a molecular weight of 468.00 g/mol. Its IUPAC name is (2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
• PubChem CID: 100541457
• Molecular Formula: C20H22ClN3O4S2
• Molecular Weight: 468.00 g/mol
• Exact Mass: 467.07
• IUPAC Name: (2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
• SMILES: CCn1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3cc(Cl)ccc3C)S(C)(=O)=O)ccc21
• InChI: InChI=1S/C20H22ClN3O4S2/c1-5-23-16-9-8-15(11-18(16)29-20(23)26)22-19(25)13(3)24(30(4,27)28)17-10-14(21)7-6-12(17)2/h6-11,13H,5H2,1-4H3,(H,22,25)/t13-/m1/s1
• InChIKey: CFIDHVODRSRYFL-CYBMUJFWSA-N
• XLogP: 3.84
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.00
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?

The IUPAC name of (2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide (CID 100541457) is (2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide.

What is the SMILES notation for (2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?

The canonical SMILES for (2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide is CCn1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3cc(Cl)ccc3C)S(C)(=O)=O)ccc21.

What is the InChIKey of (2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?

The InChIKey is CFIDHVODRSRYFL-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22ClN3O4S2/c1-5-23-16-9-8-15(11-18(16)29-20(23)26)22-19(25)13(3)24(30(4,27)28)17-10-14(21)7-6-12(17)2/h6-11,13H,5H2,1-4H3,(H,22,25)/t13-/m1/s1.

What are the key properties of (2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?

(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 468.00 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 100541457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).