(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide

C23H25N3O6S2 — CID 2501062

About (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide (PubChem CID 2501062) has the molecular formula C23H25N3O6S2 and a molecular weight of 503.60 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
• PubChem CID: 2501062
• Molecular Formula: C23H25N3O6S2
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.12
• IUPAC Name: (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
• SMILES: COc1ccc(-c2csc(NC(=O)[C@@H](NS(=O)(=O)c3ccc4c(c3)OCCO4)C(C)C)n2)cc1
• InChI: InChI=1S/C23H25N3O6S2/c1-14(2)21(26-34(28,29)17-8-9-19-20(12-17)32-11-10-31-19)22(27)25-23-24-18(13-33-23)15-4-6-16(30-3)7-5-15/h4-9,12-14,21,26H,10-11H2,1-3H3,(H,24,25,27)/t21-/m0/s1
• InChIKey: VWOJDBZHZLFLSB-NRFANRHFSA-N
• XLogP: 3.53
• TPSA: 115.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide (CID 2501062) is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide is COc1ccc(-c2csc(NC(=O)[C@@H](NS(=O)(=O)c3ccc4c(c3)OCCO4)C(C)C)n2)cc1.

What is the InChIKey of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide?

The InChIKey is VWOJDBZHZLFLSB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25N3O6S2/c1-14(2)21(26-34(28,29)17-8-9-19-20(12-17)32-11-10-31-19)22(27)25-23-24-18(13-33-23)15-4-6-16(30-3)7-5-15/h4-9,12-14,21,26H,10-11H2,1-3H3,(H,24,25,27)/t21-/m0/s1.

What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide?

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide has a molecular weight of 503.60 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide is sourced from PubChem (CID 2501062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).