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

C36H46ClN3O10S — CID 139424173

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

6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide (PubChem CID 139424173) has the molecular formula C36H46ClN3O10S and a molecular weight of 748.29 g/mol. Its IUPAC name is 6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide.

Molecular Properties

• Compound Name: 6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
• PubChem CID: 139424173
• Molecular Formula: C36H46ClN3O10S
• Molecular Weight: 748.29 g/mol
• Exact Mass: 747.26
• IUPAC Name: 6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
• SMILES: O=C(CCCCCNS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)NCC(O)C(O)C(O)C(O)CO
• InChI: InChI=1S/C36H46ClN3O10S/c37-29-12-11-25(51(47,48)40-16-5-1-2-8-33(44)39-20-30(42)34(45)35(46)31(43)21-41)18-23(29)22-49-36(14-15-36)28-19-38-17-13-26(28)27-6-3-4-7-32(27)50-24-9-10-24/h3-4,6-7,11-13,17-19,24,30-31,34-35,40-43,45-46H,1-2,5,8-10,14-16,20-22H2,(H,39,44)
• InChIKey: OQDLLWDABBEQKI-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 207.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.29
LogP ≤ 5	2.54
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 6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide?

The IUPAC name of 6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide (CID 139424173) is 6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide.

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

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

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

The InChIKey is OQDLLWDABBEQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46ClN3O10S/c37-29-12-11-25(51(47,48)40-16-5-1-2-8-33(44)39-20-30(42)34(45)35(46)31(43)21-41)18-23(29)22-49-36(14-15-36)28-19-38-17-13-26(28)27-6-3-4-7-32(27)50-24-9-10-24/h3-4,6-7,11-13,17-19,24,30-31,34-35,40-43,45-46H,1-2,5,8-10,14-16,20-22H2,(H,39,44).

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

6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide has a molecular weight of 748.29 g/mol, XLogP of 2.54, 21 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide is sourced from PubChem (CID 139424173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).