N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide

C21H25N3O5S2 — CID 20889157

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide (PubChem CID 20889157) has the molecular formula C21H25N3O5S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide
• PubChem CID: 20889157
• Molecular Formula: C21H25N3O5S2
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.12
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide
• SMILES: COc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2ccc3nc(C)sc3c2)cc1OC
• InChI: InChI=1S/C21H25N3O5S2/c1-14-23-17-7-6-16(12-20(17)30-14)31(26,27)24(2)13-21(25)22-10-9-15-5-8-18(28-3)19(11-15)29-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,22,25)
• InChIKey: YAAQQYZXPOQEIO-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide (CID 20889157) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide is COc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2ccc3nc(C)sc3c2)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide?

The InChIKey is YAAQQYZXPOQEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S2/c1-14-23-17-7-6-16(12-20(17)30-14)31(26,27)24(2)13-21(25)22-10-9-15-5-8-18(28-3)19(11-15)29-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,22,25).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide has a molecular weight of 463.58 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide is sourced from PubChem (CID 20889157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).