3-ethyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide

C21H24N2O5S2 — CID 133230821

About 3-ethyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide

3-ethyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 133230821) has the molecular formula C21H24N2O5S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-ethyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-ethyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 133230821
• Molecular Formula: C21H24N2O5S2
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.11
• IUPAC Name: 3-ethyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: CCn1c(=O)sc2cc(S(=O)(=O)NC3CC(C)(C)Oc4cc(OC)ccc43)ccc21
• InChI: InChI=1S/C21H24N2O5S2/c1-5-23-17-9-7-14(11-19(17)29-20(23)24)30(25,26)22-16-12-21(2,3)28-18-10-13(27-4)6-8-15(16)18/h6-11,16,22H,5,12H2,1-4H3
• InChIKey: DVCGPNAOVUWXTI-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of 3-ethyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 133230821) is 3-ethyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for 3-ethyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for 3-ethyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide is CCn1c(=O)sc2cc(S(=O)(=O)NC3CC(C)(C)Oc4cc(OC)ccc43)ccc21.

What is the InChIKey of 3-ethyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The InChIKey is DVCGPNAOVUWXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S2/c1-5-23-17-9-7-14(11-19(17)29-20(23)24)30(25,26)22-16-12-21(2,3)28-18-10-13(27-4)6-8-15(16)18/h6-11,16,22H,5,12H2,1-4H3.

What are the key properties of 3-ethyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

3-ethyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 448.57 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 133230821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).