6-amino-3-chloro-2-[difluoro(pyridin-2-yl)methyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-[difluoro(pyridin-2-yl)methyl]sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfonyl)-1,3-benzoxazole

C74H70Cl5F4N9O11S5 — CID 160615943

IUPAC6-amino-3-chloro-2-[difluoro(pyridin-2-yl)methyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-[difluoro(pyridin-2-yl)methyl]sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfonyl)-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C(F)(F)c3ccccn3)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)Cc3ccccn3)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S)c2o1.CC(C)(C)c1nc2ccc(Cl)c(SCc3ccccn3)c2o1.Nc1ccc(Cl)c(S(=O)(=O)C(F)(F)c2ccccn2)c1O
InChIInChI=1S/C17H15ClF2N2O3S.C17H17ClN2O3S.C17H17ClN2OS.C12H9ClF2N2O3S.C11H12ClNOS/c1-16(2,3)15-22-11-8-7-10(18)14(13(11)25-15)26(23,24)17(19,20)12-6-4-5-9-21-12;1-17(2,3)16-20-13-8-7-12(18)15(14(13)23-16)24(21,22)10-11-6-4-5-9-19-11;1-17(2,3)16-20-13-8-7-12(18)15(14(13)21-16)22-10-11-6-4-5-9-19-11;13-7-4-5-8(16)10(18)11(7)21(19,20)12(14,15)9-3-1-2-6-17-9;1-11(2,3)10-13-7-5-4-6(12)9(15)8(7)14-10/h4-9H,1-3H3;4-9H,10H2,1-3H3;4-9H,10H2,1-3H3;1-6,18H,16H2;4-5,15H,1-3H3
InChIKeyRGBZGCORBKRNPQ-UHFFFAOYSA-N
MW1675.02 g/mol
LogP20.92
Rot. Bonds12

About 6-amino-3-chloro-2-[difluoro(pyridin-2-yl)methyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-[difluoro(pyridin-2-yl)methyl]sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfonyl)-1,3-benzoxazole

6-amino-3-chloro-2-[difluoro(pyridin-2-yl)methyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-[difluoro(pyridin-2-yl)methyl]sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfonyl)-1,3-benzoxazole (PubChem CID 160615943) has the molecular formula C74H70Cl5F4N9O11S5 and a molecular weight of 1675.02 g/mol. Its IUPAC name is 6-amino-3-chloro-2-[difluoro(pyridin-2-yl)methyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-[difluoro(pyridin-2-yl)methyl]sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfonyl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-amino-3-chloro-2-[difluoro(pyridin-2-yl)methyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-[difluoro(pyridin-2-yl)methyl]sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfonyl)-1,3-benzoxazole
PubChem CID160615943
Molecular FormulaC74H70Cl5F4N9O11S5
Molecular Weight1675.02 g/mol
Exact Mass1671.22
IUPAC Name6-amino-3-chloro-2-[difluoro(pyridin-2-yl)methyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-[difluoro(pyridin-2-yl)methyl]sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfonyl)-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C(F)(F)c3ccccn3)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)Cc3ccccn3)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S)c2o1.CC(C)(C)c1nc2ccc(Cl)c(SCc3ccccn3)c2o1.Nc1ccc(Cl)c(S(=O)(=O)C(F)(F)c2ccccn2)c1O
InChIInChI=1S/C17H15ClF2N2O3S.C17H17ClN2O3S.C17H17ClN2OS.C12H9ClF2N2O3S.C11H12ClNOS/c1-16(2,3)15-22-11-8-7-10(18)14(13(11)25-15)26(23,24)17(19,20)12-6-4-5-9-21-12;1-17(2,3)16-20-13-8-7-12(18)15(14(13)23-16)24(21,22)10-11-6-4-5-9-19-11;1-17(2,3)16-20-13-8-7-12(18)15(14(13)21-16)22-10-11-6-4-5-9-19-11;13-7-4-5-8(16)10(18)11(7)21(19,20)12(14,15)9-3-1-2-6-17-9;1-11(2,3)10-13-7-5-4-6(12)9(15)8(7)14-10/h4-9H,1-3H3;4-9H,10H2,1-3H3;4-9H,10H2,1-3H3;1-6,18H,16H2;4-5,15H,1-3H3
InChIKeyRGBZGCORBKRNPQ-UHFFFAOYSA-N
XLogP20.92
TPSA304.35 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001675.02
LogP ≤ 520.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 6-amino-3-chloro-2-[difluoro(pyridin-2-yl)methyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-[difluoro(pyridin-2-yl)methyl]sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfonyl)-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-chloro-2-[difluoro(pyridin-2-yl)methyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-[difluoro(pyridin-2-yl)methyl]sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfonyl)-1,3-benzoxazole?
The IUPAC name of 6-amino-3-chloro-2-[difluoro(pyridin-2-yl)methyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-[difluoro(pyridin-2-yl)methyl]sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfonyl)-1,3-benzoxazole (CID 160615943) is 6-amino-3-chloro-2-[difluoro(pyridin-2-yl)methyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-[difluoro(pyridin-2-yl)methyl]sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfonyl)-1,3-benzoxazole.
What is the SMILES notation for 6-amino-3-chloro-2-[difluoro(pyridin-2-yl)methyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-[difluoro(pyridin-2-yl)methyl]sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfonyl)-1,3-benzoxazole?
The canonical SMILES for 6-amino-3-chloro-2-[difluoro(pyridin-2-yl)methyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-[difluoro(pyridin-2-yl)methyl]sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfonyl)-1,3-benzoxazole is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C(F)(F)c3ccccn3)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)Cc3ccccn3)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S)c2o1.CC(C)(C)c1nc2ccc(Cl)c(SCc3ccccn3)c2o1.Nc1ccc(Cl)c(S(=O)(=O)C(F)(F)c2ccccn2)c1O.
What is the InChIKey of 6-amino-3-chloro-2-[difluoro(pyridin-2-yl)methyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-[difluoro(pyridin-2-yl)methyl]sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfonyl)-1,3-benzoxazole?
The InChIKey is RGBZGCORBKRNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N2O3S.C17H17ClN2O3S.C17H17ClN2OS.C12H9ClF2N2O3S.C11H12ClNOS/c1-16(2,3)15-22-11-8-7-10(18)14(13(11)25-15)26(23,24)17(19,20)12-6-4-5-9-21-12;1-17(2,3)16-20-13-8-7-12(18)15(14(13)23-16)24(21,22)10-11-6-4-5-9-19-11;1-17(2,3)16-20-13-8-7-12(18)15(14(13)21-16)22-10-11-6-4-5-9-19-11;13-7-4-5-8(16)10(18)11(7)21(19,20)12(14,15)9-3-1-2-6-17-9;1-11(2,3)10-13-7-5-4-6(12)9(15)8(7)14-10/h4-9H,1-3H3;4-9H,10H2,1-3H3;4-9H,10H2,1-3H3;1-6,18H,16H2;4-5,15H,1-3H3.
What are the key properties of 6-amino-3-chloro-2-[difluoro(pyridin-2-yl)methyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-[difluoro(pyridin-2-yl)methyl]sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfonyl)-1,3-benzoxazole?
6-amino-3-chloro-2-[difluoro(pyridin-2-yl)methyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-[difluoro(pyridin-2-yl)methyl]sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfonyl)-1,3-benzoxazole has a molecular weight of 1675.02 g/mol, XLogP of 20.92, 12 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-chloro-2-[difluoro(pyridin-2-yl)methyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-[difluoro(pyridin-2-yl)methyl]sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(pyridin-2-ylmethylsulfonyl)-1,3-benzoxazole is sourced from PubChem (CID 160615943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).