N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-[3-(dimethylamino)propyl]butanamide

C23H27Cl2N3O3S2 — CID 43965628

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-[3-(dimethylamino)propyl]butanamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-[3-(dimethylamino)propyl]butanamide (PubChem CID 43965628) has the molecular formula C23H27Cl2N3O3S2 and a molecular weight of 528.53 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-[3-(dimethylamino)propyl]butanamide.

Molecular Properties

• Compound Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-[3-(dimethylamino)propyl]butanamide
• PubChem CID: 43965628
• Molecular Formula: C23H27Cl2N3O3S2
• Molecular Weight: 528.53 g/mol
• Exact Mass: 527.09
• IUPAC Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-[3-(dimethylamino)propyl]butanamide
• SMILES: Cc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C23H27Cl2N3O3S2/c1-16-14-18(25)15-20-22(16)26-23(32-20)28(12-5-11-27(2)3)21(29)6-4-13-33(30,31)19-9-7-17(24)8-10-19/h7-10,14-15H,4-6,11-13H2,1-3H3
• InChIKey: BVHFEXYEGMLNGX-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 70.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.53
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-[3-(dimethylamino)propyl]butanamide (CID 43965628) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-[3-(dimethylamino)propyl]butanamide.

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

The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-[3-(dimethylamino)propyl]butanamide is Cc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)nc12.

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

The InChIKey is BVHFEXYEGMLNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O3S2/c1-16-14-18(25)15-20-22(16)26-23(32-20)28(12-5-11-27(2)3)21(29)6-4-13-33(30,31)19-9-7-17(24)8-10-19/h7-10,14-15H,4-6,11-13H2,1-3H3.

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

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-[3-(dimethylamino)propyl]butanamide has a molecular weight of 528.53 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-[3-(dimethylamino)propyl]butanamide is sourced from PubChem (CID 43965628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).