5-chloro-2-fluoro-4-[[6-fluoro-4-[methyl-[2-(4-sulfanylpiperazin-1-yl)ethyl]amino]-3-pyridinyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C20H23ClF2N8O2S3 — CID 177357359

About 5-chloro-2-fluoro-4-[[6-fluoro-4-[methyl-[2-(4-sulfanylpiperazin-1-yl)ethyl]amino]-3-pyridinyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[[6-fluoro-4-[methyl-[2-(4-sulfanylpiperazin-1-yl)ethyl]amino]-3-pyridinyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 177357359) has the molecular formula C20H23ClF2N8O2S3 and a molecular weight of 577.11 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[6-fluoro-4-[methyl-[2-(4-sulfanylpiperazin-1-yl)ethyl]amino]-3-pyridinyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-2-fluoro-4-[[6-fluoro-4-[methyl-[2-(4-sulfanylpiperazin-1-yl)ethyl]amino]-3-pyridinyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• PubChem CID: 177357359
• Molecular Formula: C20H23ClF2N8O2S3
• Molecular Weight: 577.11 g/mol
• Exact Mass: 576.08
• IUPAC Name: 5-chloro-2-fluoro-4-[[6-fluoro-4-[methyl-[2-(4-sulfanylpiperazin-1-yl)ethyl]amino]-3-pyridinyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• SMILES: CN(CCN1CCN(S)CC1)c1cc(F)ncc1Nc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl
• InChI: InChI=1S/C20H23ClF2N8O2S3/c1-29(2-3-30-4-6-31(34)7-5-30)17-10-19(23)24-11-16(17)27-15-9-14(22)18(8-13(15)21)36(32,33)28-20-25-12-26-35-20/h8-12,27,34H,2-7H2,1H3,(H,25,26,28)
• InChIKey: KKUVLFSOEDIYMP-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 106.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.11
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[6-fluoro-4-[methyl-[2-(4-sulfanylpiperazin-1-yl)ethyl]amino]-3-pyridinyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The IUPAC name of 5-chloro-2-fluoro-4-[[6-fluoro-4-[methyl-[2-(4-sulfanylpiperazin-1-yl)ethyl]amino]-3-pyridinyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 177357359) is 5-chloro-2-fluoro-4-[[6-fluoro-4-[methyl-[2-(4-sulfanylpiperazin-1-yl)ethyl]amino]-3-pyridinyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

What is the SMILES notation for 5-chloro-2-fluoro-4-[[6-fluoro-4-[methyl-[2-(4-sulfanylpiperazin-1-yl)ethyl]amino]-3-pyridinyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The canonical SMILES for 5-chloro-2-fluoro-4-[[6-fluoro-4-[methyl-[2-(4-sulfanylpiperazin-1-yl)ethyl]amino]-3-pyridinyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is CN(CCN1CCN(S)CC1)c1cc(F)ncc1Nc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl.

What is the InChIKey of 5-chloro-2-fluoro-4-[[6-fluoro-4-[methyl-[2-(4-sulfanylpiperazin-1-yl)ethyl]amino]-3-pyridinyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The InChIKey is KKUVLFSOEDIYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF2N8O2S3/c1-29(2-3-30-4-6-31(34)7-5-30)17-10-19(23)24-11-16(17)27-15-9-14(22)18(8-13(15)21)36(32,33)28-20-25-12-26-35-20/h8-12,27,34H,2-7H2,1H3,(H,25,26,28).

What are the key properties of 5-chloro-2-fluoro-4-[[6-fluoro-4-[methyl-[2-(4-sulfanylpiperazin-1-yl)ethyl]amino]-3-pyridinyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

5-chloro-2-fluoro-4-[[6-fluoro-4-[methyl-[2-(4-sulfanylpiperazin-1-yl)ethyl]amino]-3-pyridinyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 577.11 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-fluoro-4-[[6-fluoro-4-[methyl-[2-(4-sulfanylpiperazin-1-yl)ethyl]amino]-3-pyridinyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 177357359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).