N-[1-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]ethyl]thiophene-2-sulfonamide

C18H16ClN3O2S3 — CID 68667159

About N-[1-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]ethyl]thiophene-2-sulfonamide

N-[1-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]ethyl]thiophene-2-sulfonamide (PubChem CID 68667159) has the molecular formula C18H16ClN3O2S3 and a molecular weight of 438.00 g/mol. Its IUPAC name is N-[1-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]ethyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[1-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]ethyl]thiophene-2-sulfonamide
• PubChem CID: 68667159
• Molecular Formula: C18H16ClN3O2S3
• Molecular Weight: 438.00 g/mol
• Exact Mass: 437.01
• IUPAC Name: N-[1-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]ethyl]thiophene-2-sulfonamide
• SMILES: CC(NS(=O)(=O)c1cccs1)c1cccc2cc(-c3ncc(CCl)s3)[nH]c12
• InChI: InChI=1S/C18H16ClN3O2S3/c1-11(22-27(23,24)16-6-3-7-25-16)14-5-2-4-12-8-15(21-17(12)14)18-20-10-13(9-19)26-18/h2-8,10-11,21-22H,9H2,1H3
• InChIKey: WCIWMIVXZGSOFJ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.00
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]ethyl]thiophene-2-sulfonamide?

The IUPAC name of N-[1-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]ethyl]thiophene-2-sulfonamide (CID 68667159) is N-[1-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]ethyl]thiophene-2-sulfonamide.

What is the SMILES notation for N-[1-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]ethyl]thiophene-2-sulfonamide?

The canonical SMILES for N-[1-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]ethyl]thiophene-2-sulfonamide is CC(NS(=O)(=O)c1cccs1)c1cccc2cc(-c3ncc(CCl)s3)[nH]c12.

What is the InChIKey of N-[1-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]ethyl]thiophene-2-sulfonamide?

The InChIKey is WCIWMIVXZGSOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S3/c1-11(22-27(23,24)16-6-3-7-25-16)14-5-2-4-12-8-15(21-17(12)14)18-20-10-13(9-19)26-18/h2-8,10-11,21-22H,9H2,1H3.

What are the key properties of N-[1-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]ethyl]thiophene-2-sulfonamide?

N-[1-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]ethyl]thiophene-2-sulfonamide has a molecular weight of 438.00 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 68667159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).