5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(naphthalen-2-ylsulfonylamino)ethyl]-1H-indole-2-carboxamide

C29H26ClN3O5S2 — CID 175442318

About 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(naphthalen-2-ylsulfonylamino)ethyl]-1H-indole-2-carboxamide

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(naphthalen-2-ylsulfonylamino)ethyl]-1H-indole-2-carboxamide (PubChem CID 175442318) has the molecular formula C29H26ClN3O5S2 and a molecular weight of 596.13 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(naphthalen-2-ylsulfonylamino)ethyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(naphthalen-2-ylsulfonylamino)ethyl]-1H-indole-2-carboxamide
• PubChem CID: 175442318
• Molecular Formula: C29H26ClN3O5S2
• Molecular Weight: 596.13 g/mol
• Exact Mass: 595.10
• IUPAC Name: 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(naphthalen-2-ylsulfonylamino)ethyl]-1H-indole-2-carboxamide
• SMILES: Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCNS(=O)(=O)c3ccc4ccccc4c3)[nH]c3ccc(Cl)cc23)c1
• InChI: InChI=1S/C29H26ClN3O5S2/c1-18-13-19(2)15-24(14-18)39(35,36)28-25-17-22(30)8-10-26(25)33-27(28)29(34)31-11-12-32-40(37,38)23-9-7-20-5-3-4-6-21(20)16-23/h3-10,13-17,32-33H,11-12H2,1-2H3,(H,31,34)
• InChIKey: JWPSABDYDXKNRI-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 125.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.13
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(naphthalen-2-ylsulfonylamino)ethyl]-1H-indole-2-carboxamide?

The IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(naphthalen-2-ylsulfonylamino)ethyl]-1H-indole-2-carboxamide (CID 175442318) is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(naphthalen-2-ylsulfonylamino)ethyl]-1H-indole-2-carboxamide.

What is the SMILES notation for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(naphthalen-2-ylsulfonylamino)ethyl]-1H-indole-2-carboxamide?

The canonical SMILES for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(naphthalen-2-ylsulfonylamino)ethyl]-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCNS(=O)(=O)c3ccc4ccccc4c3)[nH]c3ccc(Cl)cc23)c1.

What is the InChIKey of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(naphthalen-2-ylsulfonylamino)ethyl]-1H-indole-2-carboxamide?

The InChIKey is JWPSABDYDXKNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O5S2/c1-18-13-19(2)15-24(14-18)39(35,36)28-25-17-22(30)8-10-26(25)33-27(28)29(34)31-11-12-32-40(37,38)23-9-7-20-5-3-4-6-21(20)16-23/h3-10,13-17,32-33H,11-12H2,1-2H3,(H,31,34).

What are the key properties of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(naphthalen-2-ylsulfonylamino)ethyl]-1H-indole-2-carboxamide?

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(naphthalen-2-ylsulfonylamino)ethyl]-1H-indole-2-carboxamide has a molecular weight of 596.13 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(naphthalen-2-ylsulfonylamino)ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 175442318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).