6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1-fluorocyclohexyl)sulfonyl-1,3-benzoxazole

C52H67Cl3F3N5O9S3 — CID 161188506

About 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1-fluorocyclohexyl)sulfonyl-1,3-benzoxazole

6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1-fluorocyclohexyl)sulfonyl-1,3-benzoxazole (PubChem CID 161188506) has the molecular formula C52H67Cl3F3N5O9S3 and a molecular weight of 1165.69 g/mol. Its IUPAC name is 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1-fluorocyclohexyl)sulfonyl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1-fluorocyclohexyl)sulfonyl-1,3-benzoxazole
• PubChem CID: 161188506
• Molecular Formula: C52H67Cl3F3N5O9S3
• Molecular Weight: 1165.69 g/mol
• Exact Mass: 1163.31
• IUPAC Name: 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1-fluorocyclohexyl)sulfonyl-1,3-benzoxazole
• SMILES: CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3(F)CCCCC3)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3(F)CCN(C4CCC4)CC3)c2o1.Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCN(C3CCC3)CC2)c1O
• InChI: InChI=1S/C20H26ClFN2O3S.C17H21ClFNO3S.C15H20ClFN2O3S/c1-19(2,3)18-23-15-8-7-14(21)17(16(15)27-18)28(25,26)20(22)9-11-24(12-10-20)13-5-4-6-13;1-16(2,3)15-20-12-8-7-11(18)14(13(12)23-15)24(21,22)17(19)9-5-4-6-10-17;16-11-4-5-12(18)13(20)14(11)23(21,22)15(17)6-8-19(9-7-15)10-2-1-3-10/h7-8,13H,4-6,9-12H2,1-3H3;7-8H,4-6,9-10H2,1-3H3;4-5,10,20H,1-3,6-9,18H2
• InChIKey: UTKDJOBEOVOJGS-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 207.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.69
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1-fluorocyclohexyl)sulfonyl-1,3-benzoxazole?

The IUPAC name of 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1-fluorocyclohexyl)sulfonyl-1,3-benzoxazole (CID 161188506) is 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1-fluorocyclohexyl)sulfonyl-1,3-benzoxazole.

What is the SMILES notation for 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1-fluorocyclohexyl)sulfonyl-1,3-benzoxazole?

The canonical SMILES for 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1-fluorocyclohexyl)sulfonyl-1,3-benzoxazole is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3(F)CCCCC3)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3(F)CCN(C4CCC4)CC3)c2o1.Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCN(C3CCC3)CC2)c1O.

What is the InChIKey of 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1-fluorocyclohexyl)sulfonyl-1,3-benzoxazole?

The InChIKey is UTKDJOBEOVOJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN2O3S.C17H21ClFNO3S.C15H20ClFN2O3S/c1-19(2,3)18-23-15-8-7-14(21)17(16(15)27-18)28(25,26)20(22)9-11-24(12-10-20)13-5-4-6-13;1-16(2,3)15-20-12-8-7-11(18)14(13(12)23-15)24(21,22)17(19)9-5-4-6-10-17;16-11-4-5-12(18)13(20)14(11)23(21,22)15(17)6-8-19(9-7-15)10-2-1-3-10/h7-8,13H,4-6,9-12H2,1-3H3;7-8H,4-6,9-10H2,1-3H3;4-5,10,20H,1-3,6-9,18H2.

What are the key properties of 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1-fluorocyclohexyl)sulfonyl-1,3-benzoxazole?

6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1-fluorocyclohexyl)sulfonyl-1,3-benzoxazole has a molecular weight of 1165.69 g/mol, XLogP of 12.76, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1-fluorocyclohexyl)sulfonyl-1,3-benzoxazole is sourced from PubChem (CID 161188506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).