3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide

C31H29N5O2S2 — CID 5261220

About 3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide

3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide (PubChem CID 5261220) has the molecular formula C31H29N5O2S2 and a molecular weight of 567.74 g/mol. Its IUPAC name is 3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide
• PubChem CID: 5261220
• Molecular Formula: C31H29N5O2S2
• Molecular Weight: 567.74 g/mol
• Exact Mass: 567.18
• IUPAC Name: 3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide
• SMILES: CCCN(CCC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2C=C(C#N)c2nc3ccccc3s2)c1
• InChI: InChI=1S/C31H29N5O2S2/c1-3-17-35(18-4-2)40(37,38)27-14-10-11-23(20-27)30-25(22-36(34-30)26-12-6-5-7-13-26)19-24(21-32)31-33-28-15-8-9-16-29(28)39-31/h5-16,19-20,22H,3-4,17-18H2,1-2H3
• InChIKey: AIBZSEQXIXGQMP-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 91.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.74
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide?

The IUPAC name of 3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide (CID 5261220) is 3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide.

What is the SMILES notation for 3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide?

The canonical SMILES for 3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2C=C(C#N)c2nc3ccccc3s2)c1.

What is the InChIKey of 3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide?

The InChIKey is AIBZSEQXIXGQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O2S2/c1-3-17-35(18-4-2)40(37,38)27-14-10-11-23(20-27)30-25(22-36(34-30)26-12-6-5-7-13-26)19-24(21-32)31-33-28-15-8-9-16-29(28)39-31/h5-16,19-20,22H,3-4,17-18H2,1-2H3.

What are the key properties of 3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide?

3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide has a molecular weight of 567.74 g/mol, XLogP of 7.02, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 5261220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).