3,4-difluoro-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide;2-methoxy-5-methyl-N-[5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide

C40H46F2N8O5S4 — CID 161305931

About 3,4-difluoro-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide;2-methoxy-5-methyl-N-[5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide

3,4-difluoro-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide;2-methoxy-5-methyl-N-[5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide (PubChem CID 161305931) has the molecular formula C40H46F2N8O5S4 and a molecular weight of 885.12 g/mol. Its IUPAC name is 3,4-difluoro-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide;2-methoxy-5-methyl-N-[5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3,4-difluoro-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide;2-methoxy-5-methyl-N-[5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide
• PubChem CID: 161305931
• Molecular Formula: C40H46F2N8O5S4
• Molecular Weight: 885.12 g/mol
• Exact Mass: 884.24
• IUPAC Name: 3,4-difluoro-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide;2-methoxy-5-methyl-N-[5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide
• SMILES: COc1ccc(C)cc1S(=O)(=O)NCCCCCNc1nc(-c2ccncc2)cs1.O=S(=O)(NCCCCCNc1nc(-c2ccccn2)cs1)c1ccc(F)c(F)c1
• InChI: InChI=1S/C21H26N4O3S2.C19H20F2N4O2S2/c1-16-6-7-19(28-2)20(14-16)30(26,27)24-11-5-3-4-10-23-21-25-18(15-29-21)17-8-12-22-13-9-17;20-15-8-7-14(12-16(15)21)29(26,27)24-11-4-1-3-10-23-19-25-18(13-28-19)17-6-2-5-9-22-17/h6-9,12-15,24H,3-5,10-11H2,1-2H3,(H,23,25);2,5-9,12-13,24H,1,3-4,10-11H2,(H,23,25)
• InChIKey: VIFZBDUQGUDWCB-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 177.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.12
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide;2-methoxy-5-methyl-N-[5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide?

The IUPAC name of 3,4-difluoro-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide;2-methoxy-5-methyl-N-[5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide (CID 161305931) is 3,4-difluoro-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide;2-methoxy-5-methyl-N-[5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide.

What is the SMILES notation for 3,4-difluoro-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide;2-methoxy-5-methyl-N-[5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide?

The canonical SMILES for 3,4-difluoro-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide;2-methoxy-5-methyl-N-[5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide is COc1ccc(C)cc1S(=O)(=O)NCCCCCNc1nc(-c2ccncc2)cs1.O=S(=O)(NCCCCCNc1nc(-c2ccccn2)cs1)c1ccc(F)c(F)c1.

What is the InChIKey of 3,4-difluoro-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide;2-methoxy-5-methyl-N-[5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide?

The InChIKey is VIFZBDUQGUDWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S2.C19H20F2N4O2S2/c1-16-6-7-19(28-2)20(14-16)30(26,27)24-11-5-3-4-10-23-21-25-18(15-29-21)17-8-12-22-13-9-17;20-15-8-7-14(12-16(15)21)29(26,27)24-11-4-1-3-10-23-19-25-18(13-28-19)17-6-2-5-9-22-17/h6-9,12-15,24H,3-5,10-11H2,1-2H3,(H,23,25);2,5-9,12-13,24H,1,3-4,10-11H2,(H,23,25).

What are the key properties of 3,4-difluoro-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide;2-methoxy-5-methyl-N-[5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide?

3,4-difluoro-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide;2-methoxy-5-methyl-N-[5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide has a molecular weight of 885.12 g/mol, XLogP of 8.13, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoro-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide;2-methoxy-5-methyl-N-[5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide is sourced from PubChem (CID 161305931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).