N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide

C23H28FN3O4S2 — CID 41274122

About N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide

N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide (PubChem CID 41274122) has the molecular formula C23H28FN3O4S2 and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
• PubChem CID: 41274122
• Molecular Formula: C23H28FN3O4S2
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.15
• IUPAC Name: N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
• SMILES: COc1ccc2nc(N(CCCN(C)C)C(=O)CCCS(=O)(=O)c3ccc(F)cc3)sc2c1
• InChI: InChI=1S/C23H28FN3O4S2/c1-26(2)13-5-14-27(23-25-20-12-9-18(31-3)16-21(20)32-23)22(28)6-4-15-33(29,30)19-10-7-17(24)8-11-19/h7-12,16H,4-6,13-15H2,1-3H3
• InChIKey: YHWOBSDQOFSFNI-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 79.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide (CID 41274122) is N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide is COc1ccc2nc(N(CCCN(C)C)C(=O)CCCS(=O)(=O)c3ccc(F)cc3)sc2c1.

What is the InChIKey of N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide?

The InChIKey is YHWOBSDQOFSFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4S2/c1-26(2)13-5-14-27(23-25-20-12-9-18(31-3)16-21(20)32-23)22(28)6-4-15-33(29,30)19-10-7-17(24)8-11-19/h7-12,16H,4-6,13-15H2,1-3H3.

What are the key properties of N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide?

N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 493.63 g/mol, XLogP of 3.98, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 41274122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).