N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide

C24H31N3O4S2 — CID 41272949

About N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide

N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide (PubChem CID 41272949) has the molecular formula C24H31N3O4S2 and a molecular weight of 489.66 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
• PubChem CID: 41272949
• Molecular Formula: C24H31N3O4S2
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.18
• IUPAC Name: N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
• SMILES: COc1ccc(S(=O)(=O)CCCC(=O)N(CCCN(C)C)c2nc3c(C)cccc3s2)cc1
• InChI: InChI=1S/C24H31N3O4S2/c1-18-8-5-9-21-23(18)25-24(32-21)27(16-7-15-26(2)3)22(28)10-6-17-33(29,30)20-13-11-19(31-4)12-14-20/h5,8-9,11-14H,6-7,10,15-17H2,1-4H3
• InChIKey: WCECSPYHPLZSHO-UHFFFAOYSA-N
• XLogP: 4.15
• 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	489.66
LogP ≤ 5	4.15
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-methoxyphenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide (CID 41272949) is N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide.

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

The canonical SMILES for N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide is COc1ccc(S(=O)(=O)CCCC(=O)N(CCCN(C)C)c2nc3c(C)cccc3s2)cc1.

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

The InChIKey is WCECSPYHPLZSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S2/c1-18-8-5-9-21-23(18)25-24(32-21)27(16-7-15-26(2)3)22(28)10-6-17-33(29,30)20-13-11-19(31-4)12-14-20/h5,8-9,11-14H,6-7,10,15-17H2,1-4H3.

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

N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 489.66 g/mol, XLogP of 4.15, 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-methoxyphenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 41272949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).