2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-prop-2-ynylacetamide

C26H33N3O5S2 — CID 3827269

About 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-prop-2-ynylacetamide

2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-prop-2-ynylacetamide (PubChem CID 3827269) has the molecular formula C26H33N3O5S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-prop-2-ynylacetamide.

Molecular Properties

• Compound Name: 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-prop-2-ynylacetamide
• PubChem CID: 3827269
• Molecular Formula: C26H33N3O5S2
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.19
• IUPAC Name: 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-prop-2-ynylacetamide
• SMILES: C#CCNC(=O)CC1c2nc(NS(=O)(=O)c3ccc(C)cc3)sc2CC2C(C)(CO)C(O)CCC12C
• InChI: InChI=1S/C26H33N3O5S2/c1-5-12-27-22(32)13-18-23-19(14-20-25(18,3)11-10-21(31)26(20,4)15-30)35-24(28-23)29-36(33,34)17-8-6-16(2)7-9-17/h1,6-9,18,20-21,30-31H,10-15H2,2-4H3,(H,27,32)(H,28,29)
• InChIKey: PIODZJGWNOQNLY-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 128.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-prop-2-ynylacetamide?

The IUPAC name of 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-prop-2-ynylacetamide (CID 3827269) is 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-prop-2-ynylacetamide.

What is the SMILES notation for 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-prop-2-ynylacetamide?

The canonical SMILES for 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-prop-2-ynylacetamide is C#CCNC(=O)CC1c2nc(NS(=O)(=O)c3ccc(C)cc3)sc2CC2C(C)(CO)C(O)CCC12C.

What is the InChIKey of 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-prop-2-ynylacetamide?

The InChIKey is PIODZJGWNOQNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S2/c1-5-12-27-22(32)13-18-23-19(14-20-25(18,3)11-10-21(31)26(20,4)15-30)35-24(28-23)29-36(33,34)17-8-6-16(2)7-9-17/h1,6-9,18,20-21,30-31H,10-15H2,2-4H3,(H,27,32)(H,28,29).

What are the key properties of 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-prop-2-ynylacetamide?

2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-prop-2-ynylacetamide has a molecular weight of 531.70 g/mol, XLogP of 2.81, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 3827269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).