N-[2-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]benzenesulfonamide

C29H31ClN2O6S2 — CID 159580376

About N-[2-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]benzenesulfonamide

N-[2-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]benzenesulfonamide (PubChem CID 159580376) has the molecular formula C29H31ClN2O6S2 and a molecular weight of 603.16 g/mol. Its IUPAC name is N-[2-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]benzenesulfonamide
• PubChem CID: 159580376
• Molecular Formula: C29H31ClN2O6S2
• Molecular Weight: 603.16 g/mol
• Exact Mass: 602.13
• IUPAC Name: N-[2-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]benzenesulfonamide
• SMILES: Cc1cc(OCCCc2c(C(=O)CS(=O)(=O)CCNS(=O)(=O)c3ccccc3)[nH]c3ccccc23)cc(C)c1Cl
• InChI: InChI=1S/C29H31ClN2O6S2/c1-20-17-22(18-21(2)28(20)30)38-15-8-12-25-24-11-6-7-13-26(24)32-29(25)27(33)19-39(34,35)16-14-31-40(36,37)23-9-4-3-5-10-23/h3-7,9-11,13,17-18,31-32H,8,12,14-16,19H2,1-2H3
• InChIKey: MIYCCMSVMAPCHU-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 122.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.16
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]benzenesulfonamide?

The IUPAC name of N-[2-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]benzenesulfonamide (CID 159580376) is N-[2-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]benzenesulfonamide.

What is the SMILES notation for N-[2-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]benzenesulfonamide?

The canonical SMILES for N-[2-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]benzenesulfonamide is Cc1cc(OCCCc2c(C(=O)CS(=O)(=O)CCNS(=O)(=O)c3ccccc3)[nH]c3ccccc23)cc(C)c1Cl.

What is the InChIKey of N-[2-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]benzenesulfonamide?

The InChIKey is MIYCCMSVMAPCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O6S2/c1-20-17-22(18-21(2)28(20)30)38-15-8-12-25-24-11-6-7-13-26(24)32-29(25)27(33)19-39(34,35)16-14-31-40(36,37)23-9-4-3-5-10-23/h3-7,9-11,13,17-18,31-32H,8,12,14-16,19H2,1-2H3.

What are the key properties of N-[2-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]benzenesulfonamide?

N-[2-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]benzenesulfonamide has a molecular weight of 603.16 g/mol, XLogP of 5.03, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]benzenesulfonamide is sourced from PubChem (CID 159580376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).