5-[[[5-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-pyridinyl]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]pyridine-3-sulfonamide

C52H54Cl2F4N10O10S2 — CID 167313557

About 5-[[[5-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-pyridinyl]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]pyridine-3-sulfonamide

5-[[[5-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-pyridinyl]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]pyridine-3-sulfonamide (PubChem CID 167313557) has the molecular formula C52H54Cl2F4N10O10S2 and a molecular weight of 1190.10 g/mol. Its IUPAC name is 5-[[[5-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-pyridinyl]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 5-[[[5-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-pyridinyl]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]pyridine-3-sulfonamide
• PubChem CID: 167313557
• Molecular Formula: C52H54Cl2F4N10O10S2
• Molecular Weight: 1190.10 g/mol
• Exact Mass: 1188.28
• IUPAC Name: 5-[[[5-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-pyridinyl]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]pyridine-3-sulfonamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)c2cncc(N(C(=O)c3c(C)cc(Cl)nc3N3CCC(F)(F)CC3)N(C(=O)c3c(C)cc(Cl)nc3N3CCC(F)(F)CC3)c3cncc(S(N)(=O)=O)c3)c2)c(OC)c1
• InChI: InChI=1S/C52H54Cl2F4N10O10S2/c1-31-19-43(53)62-47(64-15-11-51(55,56)12-16-64)45(31)49(69)67(35-21-39(27-60-25-35)79(59,71)72)68(50(70)46-32(2)20-44(54)63-48(46)65-17-13-52(57,58)14-18-65)36-22-40(28-61-26-36)80(73,74)66(29-33-7-9-37(75-3)23-41(33)77-5)30-34-8-10-38(76-4)24-42(34)78-6/h7-10,19-28H,11-18,29-30H2,1-6H3,(H2,59,71,72)
• InChIKey: HVZQHXNAHFFKCX-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 233.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1190.10
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[[5-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-pyridinyl]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]pyridine-3-sulfonamide?

The IUPAC name of 5-[[[5-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-pyridinyl]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]pyridine-3-sulfonamide (CID 167313557) is 5-[[[5-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-pyridinyl]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]pyridine-3-sulfonamide.

What is the SMILES notation for 5-[[[5-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-pyridinyl]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]pyridine-3-sulfonamide?

The canonical SMILES for 5-[[[5-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-pyridinyl]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]pyridine-3-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)c2cncc(N(C(=O)c3c(C)cc(Cl)nc3N3CCC(F)(F)CC3)N(C(=O)c3c(C)cc(Cl)nc3N3CCC(F)(F)CC3)c3cncc(S(N)(=O)=O)c3)c2)c(OC)c1.

What is the InChIKey of 5-[[[5-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-pyridinyl]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]pyridine-3-sulfonamide?

The InChIKey is HVZQHXNAHFFKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54Cl2F4N10O10S2/c1-31-19-43(53)62-47(64-15-11-51(55,56)12-16-64)45(31)49(69)67(35-21-39(27-60-25-35)79(59,71)72)68(50(70)46-32(2)20-44(54)63-48(46)65-17-13-52(57,58)14-18-65)36-22-40(28-61-26-36)80(73,74)66(29-33-7-9-37(75-3)23-41(33)77-5)30-34-8-10-38(76-4)24-42(34)78-6/h7-10,19-28H,11-18,29-30H2,1-6H3,(H2,59,71,72).

What are the key properties of 5-[[[5-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-pyridinyl]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]pyridine-3-sulfonamide?

5-[[[5-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-pyridinyl]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]pyridine-3-sulfonamide has a molecular weight of 1190.10 g/mol, XLogP of 8.64, 17 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[5-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-pyridinyl]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]pyridine-3-sulfonamide is sourced from PubChem (CID 167313557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).