(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide

C18H17Cl2N3O4S2 — CID 100534077

About (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide

(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide (PubChem CID 100534077) has the molecular formula C18H17Cl2N3O4S2 and a molecular weight of 474.39 g/mol. Its IUPAC name is (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
• PubChem CID: 100534077
• Molecular Formula: C18H17Cl2N3O4S2
• Molecular Weight: 474.39 g/mol
• Exact Mass: 473.00
• IUPAC Name: (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
• SMILES: C[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O
• InChI: InChI=1S/C18H17Cl2N3O4S2/c1-10(23(29(3,26)27)14-7-11(19)6-12(20)8-14)17(24)21-13-4-5-15-16(9-13)28-18(25)22(15)2/h4-10H,1-3H3,(H,21,24)/t10-/m0/s1
• InChIKey: YEZJZUCRCARCOB-JTQLQIEISA-N
• XLogP: 3.70
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.39
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide (CID 100534077) is (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide.

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

The canonical SMILES for (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide is C[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O.

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

The InChIKey is YEZJZUCRCARCOB-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17Cl2N3O4S2/c1-10(23(29(3,26)27)14-7-11(19)6-12(20)8-14)17(24)21-13-4-5-15-16(9-13)28-18(25)22(15)2/h4-10H,1-3H3,(H,21,24)/t10-/m0/s1.

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

(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 474.39 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 100534077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).