(2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide

C20H21Cl2N3O4S2 — CID 100546456

About (2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide

(2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide (PubChem CID 100546456) has the molecular formula C20H21Cl2N3O4S2 and a molecular weight of 502.45 g/mol. Its IUPAC name is (2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
• PubChem CID: 100546456
• Molecular Formula: C20H21Cl2N3O4S2
• Molecular Weight: 502.45 g/mol
• Exact Mass: 501.04
• IUPAC Name: (2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
• SMILES: CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
• InChI: InChI=1S/C20H21Cl2N3O4S2/c1-4-16(25(31(3,28)29)13-7-8-14(21)15(22)11-13)19(26)23-12-6-9-17-18(10-12)30-20(27)24(17)5-2/h6-11,16H,4-5H2,1-3H3,(H,23,26)/t16-/m0/s1
• InChIKey: YDKCWVPAAJQEPI-INIZCTEOSA-N
• XLogP: 4.57
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.45
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?

The IUPAC name of (2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide (CID 100546456) is (2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide.

What is the SMILES notation for (2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?

The canonical SMILES for (2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide is CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O.

What is the InChIKey of (2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?

The InChIKey is YDKCWVPAAJQEPI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21Cl2N3O4S2/c1-4-16(25(31(3,28)29)13-7-8-14(21)15(22)11-13)19(26)23-12-6-9-17-18(10-12)30-20(27)24(17)5-2/h6-11,16H,4-5H2,1-3H3,(H,23,26)/t16-/m0/s1.

What are the key properties of (2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?

(2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide has a molecular weight of 502.45 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide is sourced from PubChem (CID 100546456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).