N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide

C24H30N4O4S2 — CID 41116727

About N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide

N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 41116727) has the molecular formula C24H30N4O4S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
• PubChem CID: 41116727
• Molecular Formula: C24H30N4O4S2
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.17
• IUPAC Name: N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(OC)ccc(C)c4s3)CC2)cc1
• InChI: InChI=1S/C24H30N4O4S2/c1-5-28(6-2)34(30,31)19-10-8-18(9-11-19)23(29)26-13-15-27(16-14-26)24-25-21-20(32-4)12-7-17(3)22(21)33-24/h7-12H,5-6,13-16H2,1-4H3
• InChIKey: CBSZQGAAATZBQS-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?

The IUPAC name of N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide (CID 41116727) is N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide.

What is the SMILES notation for N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?

The canonical SMILES for N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(OC)ccc(C)c4s3)CC2)cc1.

What is the InChIKey of N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?

The InChIKey is CBSZQGAAATZBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S2/c1-5-28(6-2)34(30,31)19-10-8-18(9-11-19)23(29)26-13-15-27(16-14-26)24-25-21-20(32-4)12-7-17(3)22(21)33-24/h7-12H,5-6,13-16H2,1-4H3.

What are the key properties of N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?

N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 502.66 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 41116727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).