4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(prop-2-enyl)benzenesulfonamide

C25H28N4O4S2 — CID 41116102

About 4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(prop-2-enyl)benzenesulfonamide

4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(prop-2-enyl)benzenesulfonamide (PubChem CID 41116102) has the molecular formula C25H28N4O4S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(prop-2-enyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(prop-2-enyl)benzenesulfonamide
• PubChem CID: 41116102
• Molecular Formula: C25H28N4O4S2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.16
• IUPAC Name: 4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(prop-2-enyl)benzenesulfonamide
• SMILES: C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(OC)cccc4s3)CC2)cc1
• InChI: InChI=1S/C25H28N4O4S2/c1-4-13-29(14-5-2)35(31,32)20-11-9-19(10-12-20)24(30)27-15-17-28(18-16-27)25-26-23-21(33-3)7-6-8-22(23)34-25/h4-12H,1-2,13-18H2,3H3
• InChIKey: NUVRSYJHCPKRTH-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(prop-2-enyl)benzenesulfonamide (CID 41116102) is 4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(prop-2-enyl)benzenesulfonamide.

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

The canonical SMILES for 4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(prop-2-enyl)benzenesulfonamide is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(OC)cccc4s3)CC2)cc1.

What is the InChIKey of 4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(prop-2-enyl)benzenesulfonamide?

The InChIKey is NUVRSYJHCPKRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S2/c1-4-13-29(14-5-2)35(31,32)20-11-9-19(10-12-20)24(30)27-15-17-28(18-16-27)25-26-23-21(33-3)7-6-8-22(23)34-25/h4-12H,1-2,13-18H2,3H3.

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

4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(prop-2-enyl)benzenesulfonamide has a molecular weight of 512.66 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(prop-2-enyl)benzenesulfonamide is sourced from PubChem (CID 41116102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).