4-amino-2-tert-butylsulfonyl-3-hydroxybenzonitrile;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;tert-butyl N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]carbamate;2-tert-butyl-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole-6-carbonitrile;N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-2,2-dimethylpropanamide

C74H86ClF12N9O18S5 — CID 158255313

About 4-amino-2-tert-butylsulfonyl-3-hydroxybenzonitrile;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;tert-butyl N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]carbamate;2-tert-butyl-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole-6-carbonitrile;N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-2,2-dimethylpropanamide

4-amino-2-tert-butylsulfonyl-3-hydroxybenzonitrile;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;tert-butyl N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]carbamate;2-tert-butyl-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole-6-carbonitrile;N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-2,2-dimethylpropanamide (PubChem CID 158255313) has the molecular formula C74H86ClF12N9O18S5 and a molecular weight of 1813.31 g/mol. Its IUPAC name is 4-amino-2-tert-butylsulfonyl-3-hydroxybenzonitrile;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;tert-butyl N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]carbamate;2-tert-butyl-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole-6-carbonitrile;N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 4-amino-2-tert-butylsulfonyl-3-hydroxybenzonitrile;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;tert-butyl N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]carbamate;2-tert-butyl-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole-6-carbonitrile;N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-2,2-dimethylpropanamide
• PubChem CID: 158255313
• Molecular Formula: C74H86ClF12N9O18S5
• Molecular Weight: 1813.31 g/mol
• Exact Mass: 1811.42
• IUPAC Name: 4-amino-2-tert-butylsulfonyl-3-hydroxybenzonitrile;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;tert-butyl N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]carbamate;2-tert-butyl-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole-6-carbonitrile;N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-2,2-dimethylpropanamide
• SMILES: CC(C)(C)C(=O)Nc1ccc(C#N)c(S(=O)(=O)C(C)(C)C(F)(F)F)c1O.CC(C)(C)OC(=O)Nc1ccc(C#N)c(S(=O)(=O)C(C)(C)C(F)(F)F)c1O.CC(C)(C)S(=O)(=O)c1c(C#N)ccc(N)c1O.CC(C)(C)c1nc2ccc(C#N)c(S(=O)(=O)C(C)(C)C(F)(F)F)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C(C)(C)C(F)(F)F)c2o1
• InChI: InChI=1S/C16H19F3N2O5S.C16H19F3N2O4S.C16H17F3N2O3S.C15H17ClF3NO3S.C11H14N2O3S/c1-14(2,3)26-13(23)21-10-7-6-9(8-20)12(11(10)22)27(24,25)15(4,5)16(17,18)19;1-14(2,3)13(23)21-10-7-6-9(8-20)12(11(10)22)26(24,25)15(4,5)16(17,18)19;1-14(2,3)13-21-10-7-6-9(8-20)12(11(10)24-13)25(22,23)15(4,5)16(17,18)19;1-13(2,3)12-20-9-7-6-8(16)11(10(9)23-12)24(21,22)14(4,5)15(17,18)19;1-11(2,3)17(15,16)10-7(6-12)4-5-8(13)9(10)14/h6-7,22H,1-5H3,(H,21,23);6-7,22H,1-5H3,(H,21,23);6-7H,1-5H3;6-7H,1-5H3;4-5,14H,13H2,1-3H3
• InChIKey: GHFDMMZJSMCZJC-UHFFFAOYSA-N
• XLogP: 17.51
• TPSA: 472.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 11
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1813.31
LogP ≤ 5	17.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

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 4-amino-2-tert-butylsulfonyl-3-hydroxybenzonitrile;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;tert-butyl N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]carbamate;2-tert-butyl-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole-6-carbonitrile;N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-2,2-dimethylpropanamide?

The IUPAC name of 4-amino-2-tert-butylsulfonyl-3-hydroxybenzonitrile;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;tert-butyl N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]carbamate;2-tert-butyl-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole-6-carbonitrile;N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-2,2-dimethylpropanamide (CID 158255313) is 4-amino-2-tert-butylsulfonyl-3-hydroxybenzonitrile;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;tert-butyl N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]carbamate;2-tert-butyl-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole-6-carbonitrile;N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-2,2-dimethylpropanamide.

What is the SMILES notation for 4-amino-2-tert-butylsulfonyl-3-hydroxybenzonitrile;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;tert-butyl N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]carbamate;2-tert-butyl-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole-6-carbonitrile;N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-2,2-dimethylpropanamide?

The canonical SMILES for 4-amino-2-tert-butylsulfonyl-3-hydroxybenzonitrile;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;tert-butyl N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]carbamate;2-tert-butyl-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole-6-carbonitrile;N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc(C#N)c(S(=O)(=O)C(C)(C)C(F)(F)F)c1O.CC(C)(C)OC(=O)Nc1ccc(C#N)c(S(=O)(=O)C(C)(C)C(F)(F)F)c1O.CC(C)(C)S(=O)(=O)c1c(C#N)ccc(N)c1O.CC(C)(C)c1nc2ccc(C#N)c(S(=O)(=O)C(C)(C)C(F)(F)F)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C(C)(C)C(F)(F)F)c2o1.

What is the InChIKey of 4-amino-2-tert-butylsulfonyl-3-hydroxybenzonitrile;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;tert-butyl N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]carbamate;2-tert-butyl-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole-6-carbonitrile;N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-2,2-dimethylpropanamide?

The InChIKey is GHFDMMZJSMCZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O5S.C16H19F3N2O4S.C16H17F3N2O3S.C15H17ClF3NO3S.C11H14N2O3S/c1-14(2,3)26-13(23)21-10-7-6-9(8-20)12(11(10)22)27(24,25)15(4,5)16(17,18)19;1-14(2,3)13(23)21-10-7-6-9(8-20)12(11(10)22)26(24,25)15(4,5)16(17,18)19;1-14(2,3)13-21-10-7-6-9(8-20)12(11(10)24-13)25(22,23)15(4,5)16(17,18)19;1-13(2,3)12-20-9-7-6-8(16)11(10(9)23-12)24(21,22)14(4,5)15(17,18)19;1-11(2,3)17(15,16)10-7(6-12)4-5-8(13)9(10)14/h6-7,22H,1-5H3,(H,21,23);6-7,22H,1-5H3,(H,21,23);6-7H,1-5H3;6-7H,1-5H3;4-5,14H,13H2,1-3H3.

What are the key properties of 4-amino-2-tert-butylsulfonyl-3-hydroxybenzonitrile;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;tert-butyl N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]carbamate;2-tert-butyl-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole-6-carbonitrile;N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-2,2-dimethylpropanamide?

4-amino-2-tert-butylsulfonyl-3-hydroxybenzonitrile;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;tert-butyl N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]carbamate;2-tert-butyl-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole-6-carbonitrile;N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-2,2-dimethylpropanamide has a molecular weight of 1813.31 g/mol, XLogP of 17.51, 11 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-tert-butylsulfonyl-3-hydroxybenzonitrile;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;tert-butyl N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]carbamate;2-tert-butyl-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole-6-carbonitrile;N-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 158255313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).