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

C26H31F2N5O5S3 — CID 59135813

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

N-(2,2-difluoroethyl)-N-[5-(2-methoxyethoxy)-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]pyridine-2-sulfonamide (PubChem CID 59135813) has the molecular formula C26H31F2N5O5S3 and a molecular weight of 627.76 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-[5-(2-methoxyethoxy)-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-(2,2-difluoroethyl)-N-[5-(2-methoxyethoxy)-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]pyridine-2-sulfonamide
• PubChem CID: 59135813
• Molecular Formula: C26H31F2N5O5S3
• Molecular Weight: 627.76 g/mol
• Exact Mass: 627.15
• IUPAC Name: N-(2,2-difluoroethyl)-N-[5-(2-methoxyethoxy)-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]pyridine-2-sulfonamide
• SMILES: COCCOc1cc(N(CC(F)F)S(=O)(=O)c2ccccn2)c2[nH]c(C3=NCC(CN4CCS(=O)CC4)S3)cc2c1
• InChI: InChI=1S/C26H31F2N5O5S3/c1-37-8-9-38-19-12-18-13-21(26-30-15-20(39-26)16-32-6-10-40(34)11-7-32)31-25(18)22(14-19)33(17-23(27)28)41(35,36)24-4-2-3-5-29-24/h2-5,12-14,20,23,31H,6-11,15-17H2,1H3
• InChIKey: JZGQUZQFCGLEPV-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 117.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.76
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2,2-difluoroethyl)-N-[5-(2-methoxyethoxy)-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]pyridine-2-sulfonamide (CID 59135813) is N-(2,2-difluoroethyl)-N-[5-(2-methoxyethoxy)-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]pyridine-2-sulfonamide.

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

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

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

The InChIKey is JZGQUZQFCGLEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5O5S3/c1-37-8-9-38-19-12-18-13-21(26-30-15-20(39-26)16-32-6-10-40(34)11-7-32)31-25(18)22(14-19)33(17-23(27)28)41(35,36)24-4-2-3-5-29-24/h2-5,12-14,20,23,31H,6-11,15-17H2,1H3.

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

N-(2,2-difluoroethyl)-N-[5-(2-methoxyethoxy)-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]pyridine-2-sulfonamide has a molecular weight of 627.76 g/mol, XLogP of 2.97, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoroethyl)-N-[5-(2-methoxyethoxy)-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]pyridine-2-sulfonamide is sourced from PubChem (CID 59135813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).