N-[2-[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide

C25H33N5O6S3 — CID 24899774

About N-[2-[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide

N-[2-[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide (PubChem CID 24899774) has the molecular formula C25H33N5O6S3 and a molecular weight of 595.77 g/mol. Its IUPAC name is N-[2-[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide
• PubChem CID: 24899774
• Molecular Formula: C25H33N5O6S3
• Molecular Weight: 595.77 g/mol
• Exact Mass: 595.16
• IUPAC Name: N-[2-[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide
• SMILES: COCCOc1cc(N(C)S(=O)(=O)c2ccccn2)c2[nH]c(C3=NCC(CN4CCS(O)(O)CC4)S3)cc2c1
• InChI: InChI=1S/C25H33N5O6S3/c1-29(39(33,34)23-5-3-4-6-26-23)22-15-19(36-10-9-35-2)13-18-14-21(28-24(18)22)25-27-16-20(37-25)17-30-7-11-38(31,32)12-8-30/h3-6,13-15,20,28,31-32H,7-12,16-17H2,1-2H3
• InChIKey: ITKNLNSSLPHNBQ-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 140.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.77
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide?

The IUPAC name of N-[2-[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide (CID 24899774) is N-[2-[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide.

What is the SMILES notation for N-[2-[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide?

The canonical SMILES for N-[2-[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide is COCCOc1cc(N(C)S(=O)(=O)c2ccccn2)c2[nH]c(C3=NCC(CN4CCS(O)(O)CC4)S3)cc2c1.

What is the InChIKey of N-[2-[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide?

The InChIKey is ITKNLNSSLPHNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O6S3/c1-29(39(33,34)23-5-3-4-6-26-23)22-15-19(36-10-9-35-2)13-18-14-21(28-24(18)22)25-27-16-20(37-25)17-30-7-11-38(31,32)12-8-30/h3-6,13-15,20,28,31-32H,7-12,16-17H2,1-2H3.

What are the key properties of N-[2-[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide?

N-[2-[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide has a molecular weight of 595.77 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide is sourced from PubChem (CID 24899774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).