N-(3,5-dimethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide

C21H24N2O6S2 — CID 20902890

About N-(3,5-dimethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide

N-(3,5-dimethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide (PubChem CID 20902890) has the molecular formula C21H24N2O6S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide.

Molecular Properties

• Compound Name: N-(3,5-dimethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
• PubChem CID: 20902890
• Molecular Formula: C21H24N2O6S2
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.11
• IUPAC Name: N-(3,5-dimethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
• SMILES: CCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3cc(OC)cc(OC)c3)cc2NC1=O
• InChI: InChI=1S/C21H24N2O6S2/c1-4-18-21(25)23-17-12-16(5-6-19(17)30-18)31(26,27)8-7-20(24)22-13-9-14(28-2)11-15(10-13)29-3/h5-6,9-12,18H,4,7-8H2,1-3H3,(H,22,24)(H,23,25)
• InChIKey: YBWJBYDCBNYQGG-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?

The IUPAC name of N-(3,5-dimethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide (CID 20902890) is N-(3,5-dimethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide.

What is the SMILES notation for N-(3,5-dimethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?

The canonical SMILES for N-(3,5-dimethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide is CCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3cc(OC)cc(OC)c3)cc2NC1=O.

What is the InChIKey of N-(3,5-dimethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?

The InChIKey is YBWJBYDCBNYQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S2/c1-4-18-21(25)23-17-12-16(5-6-19(17)30-18)31(26,27)8-7-20(24)22-13-9-14(28-2)11-15(10-13)29-3/h5-6,9-12,18H,4,7-8H2,1-3H3,(H,22,24)(H,23,25).

What are the key properties of N-(3,5-dimethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?

N-(3,5-dimethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide has a molecular weight of 464.57 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide is sourced from PubChem (CID 20902890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).