N-(2-bromo-5-methylphenyl)-4-chloro-3-(6-methoxy-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carbonyl)benzenesulfonamide

C28H26BrClN2O5S — CID 166352786

About N-(2-bromo-5-methylphenyl)-4-chloro-3-(6-methoxy-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carbonyl)benzenesulfonamide

N-(2-bromo-5-methylphenyl)-4-chloro-3-(6-methoxy-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carbonyl)benzenesulfonamide (PubChem CID 166352786) has the molecular formula C28H26BrClN2O5S and a molecular weight of 617.95 g/mol. Its IUPAC name is N-(2-bromo-5-methylphenyl)-4-chloro-3-(6-methoxy-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carbonyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-(2-bromo-5-methylphenyl)-4-chloro-3-(6-methoxy-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carbonyl)benzenesulfonamide
• PubChem CID: 166352786
• Molecular Formula: C28H26BrClN2O5S
• Molecular Weight: 617.95 g/mol
• Exact Mass: 616.04
• IUPAC Name: N-(2-bromo-5-methylphenyl)-4-chloro-3-(6-methoxy-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carbonyl)benzenesulfonamide
• SMILES: COc1ccc2c(c1)CC1(CCN(C(=O)c3cc(S(=O)(=O)Nc4cc(C)ccc4Br)ccc3Cl)CC1)C2=O
• InChI: InChI=1S/C28H26BrClN2O5S/c1-17-3-7-23(29)25(13-17)31-38(35,36)20-5-8-24(30)22(15-20)27(34)32-11-9-28(10-12-32)16-18-14-19(37-2)4-6-21(18)26(28)33/h3-8,13-15,31H,9-12,16H2,1-2H3
• InChIKey: KRSCPPCKJYTIJT-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.95
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-methylphenyl)-4-chloro-3-(6-methoxy-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carbonyl)benzenesulfonamide?

The IUPAC name of N-(2-bromo-5-methylphenyl)-4-chloro-3-(6-methoxy-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carbonyl)benzenesulfonamide (CID 166352786) is N-(2-bromo-5-methylphenyl)-4-chloro-3-(6-methoxy-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carbonyl)benzenesulfonamide.

What is the SMILES notation for N-(2-bromo-5-methylphenyl)-4-chloro-3-(6-methoxy-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carbonyl)benzenesulfonamide?

The canonical SMILES for N-(2-bromo-5-methylphenyl)-4-chloro-3-(6-methoxy-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carbonyl)benzenesulfonamide is COc1ccc2c(c1)CC1(CCN(C(=O)c3cc(S(=O)(=O)Nc4cc(C)ccc4Br)ccc3Cl)CC1)C2=O.

What is the InChIKey of N-(2-bromo-5-methylphenyl)-4-chloro-3-(6-methoxy-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carbonyl)benzenesulfonamide?

The InChIKey is KRSCPPCKJYTIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrClN2O5S/c1-17-3-7-23(29)25(13-17)31-38(35,36)20-5-8-24(30)22(15-20)27(34)32-11-9-28(10-12-32)16-18-14-19(37-2)4-6-21(18)26(28)33/h3-8,13-15,31H,9-12,16H2,1-2H3.

What are the key properties of N-(2-bromo-5-methylphenyl)-4-chloro-3-(6-methoxy-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carbonyl)benzenesulfonamide?

N-(2-bromo-5-methylphenyl)-4-chloro-3-(6-methoxy-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carbonyl)benzenesulfonamide has a molecular weight of 617.95 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-5-methylphenyl)-4-chloro-3-(6-methoxy-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carbonyl)benzenesulfonamide is sourced from PubChem (CID 166352786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).