N-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyridine-2-sulfonamide

C23H20ClN5O3S2 — CID 67609360

About N-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyridine-2-sulfonamide

N-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyridine-2-sulfonamide (PubChem CID 67609360) has the molecular formula C23H20ClN5O3S2 and a molecular weight of 514.03 g/mol. Its IUPAC name is N-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyridine-2-sulfonamide
• PubChem CID: 67609360
• Molecular Formula: C23H20ClN5O3S2
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.07
• IUPAC Name: N-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyridine-2-sulfonamide
• SMILES: O=C(c1ccccc1NS(=O)(=O)c1ccccn1)N1CCN(c2nc3cccc(Cl)c3s2)CC1
• InChI: InChI=1S/C23H20ClN5O3S2/c24-17-7-5-9-19-21(17)33-23(26-19)29-14-12-28(13-15-29)22(30)16-6-1-2-8-18(16)27-34(31,32)20-10-3-4-11-25-20/h1-11,27H,12-15H2
• InChIKey: XETPZJGILMXLCR-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyridine-2-sulfonamide?

The IUPAC name of N-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyridine-2-sulfonamide (CID 67609360) is N-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyridine-2-sulfonamide.

What is the SMILES notation for N-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyridine-2-sulfonamide?

The canonical SMILES for N-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyridine-2-sulfonamide is O=C(c1ccccc1NS(=O)(=O)c1ccccn1)N1CCN(c2nc3cccc(Cl)c3s2)CC1.

What is the InChIKey of N-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyridine-2-sulfonamide?

The InChIKey is XETPZJGILMXLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3S2/c24-17-7-5-9-19-21(17)33-23(26-19)29-14-12-28(13-15-29)22(30)16-6-1-2-8-18(16)27-34(31,32)20-10-3-4-11-25-20/h1-11,27H,12-15H2.

What are the key properties of N-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyridine-2-sulfonamide?

N-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyridine-2-sulfonamide has a molecular weight of 514.03 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyridine-2-sulfonamide is sourced from PubChem (CID 67609360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).