5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide

C35H44ClN3O10S — CID 139424211

About 5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide

5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide (PubChem CID 139424211) has the molecular formula C35H44ClN3O10S and a molecular weight of 734.27 g/mol. Its IUPAC name is 5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide.

Molecular Properties

• Compound Name: 5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide
• PubChem CID: 139424211
• Molecular Formula: C35H44ClN3O10S
• Molecular Weight: 734.27 g/mol
• Exact Mass: 733.24
• IUPAC Name: 5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide
• SMILES: O=C(CCCCNS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)NCC(O)C(O)C(O)C(O)CO
• InChI: InChI=1S/C35H44ClN3O10S/c36-28-11-10-24(50(46,47)39-15-4-3-7-32(43)38-19-29(41)33(44)34(45)30(42)20-40)17-22(28)21-48-35(13-14-35)27-18-37-16-12-25(27)26-5-1-2-6-31(26)49-23-8-9-23/h1-2,5-6,10-12,16-18,23,29-30,33-34,39-42,44-45H,3-4,7-9,13-15,19-21H2,(H,38,43)
• InChIKey: CWSDWUCTRJDVBG-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 207.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.27
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide?

The IUPAC name of 5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide (CID 139424211) is 5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide.

What is the SMILES notation for 5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide?

The canonical SMILES for 5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide is O=C(CCCCNS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)NCC(O)C(O)C(O)C(O)CO.

What is the InChIKey of 5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide?

The InChIKey is CWSDWUCTRJDVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClN3O10S/c36-28-11-10-24(50(46,47)39-15-4-3-7-32(43)38-19-29(41)33(44)34(45)30(42)20-40)17-22(28)21-48-35(13-14-35)27-18-37-16-12-25(27)26-5-1-2-6-31(26)49-23-8-9-23/h1-2,5-6,10-12,16-18,23,29-30,33-34,39-42,44-45H,3-4,7-9,13-15,19-21H2,(H,38,43).

What are the key properties of 5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide?

5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide has a molecular weight of 734.27 g/mol, XLogP of 2.15, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide is sourced from PubChem (CID 139424211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).