(2S)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide

C24H28N4O4S2 — CID 92662222

About (2S)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide

(2S)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide (PubChem CID 92662222) has the molecular formula C24H28N4O4S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is (2S)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
• PubChem CID: 92662222
• Molecular Formula: C24H28N4O4S2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.16
• IUPAC Name: (2S)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
• SMILES: CC(=O)N1CCCc2cc(S(=O)(=O)N[C@H](C(=O)Nc3nc4ccc(C)cc4s3)C(C)C)ccc21
• InChI: InChI=1S/C24H28N4O4S2/c1-14(2)22(23(30)26-24-25-19-9-7-15(3)12-21(19)33-24)27-34(31,32)18-8-10-20-17(13-18)6-5-11-28(20)16(4)29/h7-10,12-14,22,27H,5-6,11H2,1-4H3,(H,25,26,30)/t22-/m0/s1
• InChIKey: SFSPFHPLLWXVON-QFIPXVFZSA-N
• XLogP: 3.85
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide?

The IUPAC name of (2S)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide (CID 92662222) is (2S)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide.

What is the SMILES notation for (2S)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide?

The canonical SMILES for (2S)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide is CC(=O)N1CCCc2cc(S(=O)(=O)N[C@H](C(=O)Nc3nc4ccc(C)cc4s3)C(C)C)ccc21.

What is the InChIKey of (2S)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide?

The InChIKey is SFSPFHPLLWXVON-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H28N4O4S2/c1-14(2)22(23(30)26-24-25-19-9-7-15(3)12-21(19)33-24)27-34(31,32)18-8-10-20-17(13-18)6-5-11-28(20)16(4)29/h7-10,12-14,22,27H,5-6,11H2,1-4H3,(H,25,26,30)/t22-/m0/s1.

What are the key properties of (2S)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide?

(2S)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 500.65 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 92662222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).