N-methyl-4-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

C25H30N4O4S2 — CID 43981803

About N-methyl-4-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

N-methyl-4-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 43981803) has the molecular formula C25H30N4O4S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-methyl-4-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-methyl-4-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
• PubChem CID: 43981803
• Molecular Formula: C25H30N4O4S2
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.17
• IUPAC Name: N-methyl-4-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
• SMILES: Cc1cccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(C)CC5CCCO5)cc4)CC3)nc12
• InChI: InChI=1S/C25H30N4O4S2/c1-18-5-3-7-22-23(18)26-25(34-22)29-14-12-28(13-15-29)24(30)19-8-10-21(11-9-19)35(31,32)27(2)17-20-6-4-16-33-20/h3,5,7-11,20H,4,6,12-17H2,1-2H3
• InChIKey: SHOXAEYMBYUBAO-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?

The IUPAC name of N-methyl-4-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 43981803) is N-methyl-4-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.

What is the SMILES notation for N-methyl-4-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?

The canonical SMILES for N-methyl-4-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is Cc1cccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(C)CC5CCCO5)cc4)CC3)nc12.

What is the InChIKey of N-methyl-4-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?

The InChIKey is SHOXAEYMBYUBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S2/c1-18-5-3-7-22-23(18)26-25(34-22)29-14-12-28(13-15-29)24(30)19-8-10-21(11-9-19)35(31,32)27(2)17-20-6-4-16-33-20/h3,5,7-11,20H,4,6,12-17H2,1-2H3.

What are the key properties of N-methyl-4-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?

N-methyl-4-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 514.67 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 43981803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).