N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide

C27H27N3O4S2 — CID 4245331

About N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 4245331) has the molecular formula C27H27N3O4S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 4245331
• Molecular Formula: C27H27N3O4S2
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.14
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
• SMILES: CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(O)c(-c4nc5ccccc5s4)c3)cc2)C1
• InChI: InChI=1S/C27H27N3O4S2/c1-17-13-18(2)16-30(15-17)36(33,34)21-10-7-19(8-11-21)26(32)28-20-9-12-24(31)22(14-20)27-29-23-5-3-4-6-25(23)35-27/h3-12,14,17-18,31H,13,15-16H2,1-2H3,(H,28,32)
• InChIKey: MPGSFUIZADXDKE-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide (CID 4245331) is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide is CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(O)c(-c4nc5ccccc5s4)c3)cc2)C1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?

The InChIKey is MPGSFUIZADXDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S2/c1-17-13-18(2)16-30(15-17)36(33,34)21-10-7-19(8-11-21)26(32)28-20-9-12-24(31)22(14-20)27-29-23-5-3-4-6-25(23)35-27/h3-12,14,17-18,31H,13,15-16H2,1-2H3,(H,28,32).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 521.66 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 4245331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).