N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

C22H27N3O4S2 — CID 41045088

About N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41045088) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 41045088
• Molecular Formula: C22H27N3O4S2
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.14
• IUPAC Name: N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCS(=O)(=O)c1ccccc1C(=O)N(CCCN(C)C)c1nc2ccc(OC)cc2s1
• InChI: InChI=1S/C22H27N3O4S2/c1-5-31(27,28)20-10-7-6-9-17(20)21(26)25(14-8-13-24(2)3)22-23-18-12-11-16(29-4)15-19(18)30-22/h6-7,9-12,15H,5,8,13-14H2,1-4H3
• InChIKey: OPYVZGSNGOKUBM-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 79.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 41045088) is N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is CCS(=O)(=O)c1ccccc1C(=O)N(CCCN(C)C)c1nc2ccc(OC)cc2s1.

What is the InChIKey of N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is OPYVZGSNGOKUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-5-31(27,28)20-10-7-6-9-17(20)21(26)25(14-8-13-24(2)3)22-23-18-12-11-16(29-4)15-19(18)30-22/h6-7,9-12,15H,5,8,13-14H2,1-4H3.

What are the key properties of N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?

N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 461.61 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41045088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).