[4-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid

C24H27N3O6S2 — CID 24816217

About [4-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid

[4-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid (PubChem CID 24816217) has the molecular formula C24H27N3O6S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is [4-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid.

Molecular Properties

• Compound Name: [4-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid
• PubChem CID: 24816217
• Molecular Formula: C24H27N3O6S2
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.13
• IUPAC Name: [4-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid
• SMILES: CC(C)(C)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccc3c(c2)OCCO3)cs1
• InChI: InChI=1S/C24H27N3O6S2/c1-24(2,3)23(28)26-18(12-15-4-7-17(8-5-15)27-35(29,30)31)22-25-19(14-34-22)16-6-9-20-21(13-16)33-11-10-32-20/h4-9,13-14,18,27H,10-12H2,1-3H3,(H,26,28)(H,29,30,31)/t18-/m0/s1
• InChIKey: SJXHSNZPIWYRNY-SFHVURJKSA-N
• XLogP: 4.24
• TPSA: 126.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid?

The IUPAC name of [4-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid (CID 24816217) is [4-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid.

What is the SMILES notation for [4-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid?

The canonical SMILES for [4-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid is CC(C)(C)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccc3c(c2)OCCO3)cs1.

What is the InChIKey of [4-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid?

The InChIKey is SJXHSNZPIWYRNY-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27N3O6S2/c1-24(2,3)23(28)26-18(12-15-4-7-17(8-5-15)27-35(29,30)31)22-25-19(14-34-22)16-6-9-20-21(13-16)33-11-10-32-20/h4-9,13-14,18,27H,10-12H2,1-3H3,(H,26,28)(H,29,30,31)/t18-/m0/s1.

What are the key properties of [4-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid?

[4-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid has a molecular weight of 517.63 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24816217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).