4-tert-butylbenzamide;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butylimidazol-2-amine;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-1H-pyrazol-5-amine;4-tert-butyl-1H-pyrazole;1-tert-butylpyridin-2-one;5-tert-butyl-1H-pyridin-2-one;4-tert-butylquinazolin-2-amine;4-tert-butyl-5,6,7,8-tetrahydronaphthalen-2-ol

C117H169ClN22O9S2 — CID 162227992

About 4-tert-butylbenzamide;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butylimidazol-2-amine;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-1H-pyrazol-5-amine;4-tert-butyl-1H-pyrazole;1-tert-butylpyridin-2-one;5-tert-butyl-1H-pyridin-2-one;4-tert-butylquinazolin-2-amine;4-tert-butyl-5,6,7,8-tetrahydronaphthalen-2-ol

4-tert-butylbenzamide;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butylimidazol-2-amine;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-1H-pyrazol-5-amine;4-tert-butyl-1H-pyrazole;1-tert-butylpyridin-2-one;5-tert-butyl-1H-pyridin-2-one;4-tert-butylquinazolin-2-amine;4-tert-butyl-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 162227992) has the molecular formula C117H169ClN22O9S2 and a molecular weight of 2127.37 g/mol. Its IUPAC name is 4-tert-butylbenzamide;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butylimidazol-2-amine;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-1H-pyrazol-5-amine;4-tert-butyl-1H-pyrazole;1-tert-butylpyridin-2-one;5-tert-butyl-1H-pyridin-2-one;4-tert-butylquinazolin-2-amine;4-tert-butyl-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-tert-butylbenzamide;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butylimidazol-2-amine;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-1H-pyrazol-5-amine;4-tert-butyl-1H-pyrazole;1-tert-butylpyridin-2-one;5-tert-butyl-1H-pyridin-2-one;4-tert-butylquinazolin-2-amine;4-tert-butyl-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 162227992
• Molecular Formula: C117H169ClN22O9S2
• Molecular Weight: 2127.37 g/mol
• Exact Mass: 2125.26
• IUPAC Name: 4-tert-butylbenzamide;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butylimidazol-2-amine;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-1H-pyrazol-5-amine;4-tert-butyl-1H-pyrazole;1-tert-butylpyridin-2-one;5-tert-butyl-1H-pyridin-2-one;4-tert-butylquinazolin-2-amine;4-tert-butyl-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: CC(C)(C)N1c2ccccc2NS1(=O)=O.CC(C)(C)c1[nH]c(=O)cc2ccccc12.CC(C)(C)c1cc(O)cc2c1CCCC2.CC(C)(C)c1ccc(=O)[nH]c1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1cccc2c1NS(=O)(=O)N2.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cn[nH]c1N.CC(C)(C)c1nc(N)nc2ccccc12.CC(C)(C)c1nc(N)ncc1Cl.CC(C)(C)n1ccccc1=O.CC(C)(C)n1ccnc1N
• InChI: InChI=1S/C14H20O.C13H15NO.C12H15N3.C11H15NO.2C10H14N2O2S.2C9H13NO.C8H12ClN3.2C7H13N3.C7H12N2/c1-14(2,3)13-9-11(15)8-10-6-4-5-7-12(10)13;1-13(2,3)12-10-7-5-4-6-9(10)8-11(15)14-12;1-12(2,3)10-8-6-4-5-7-9(8)14-11(13)15-10;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-10(2,3)12-9-7-5-4-6-8(9)11-15(12,13)14;1-10(2,3)7-5-4-6-8-9(7)12-15(13,14)11-8;1-9(2,3)7-4-5-8(11)10-6-7;1-9(2,3)10-7-5-4-6-8(10)11;1-8(2,3)6-5(9)4-11-7(10)12-6;1-7(2,3)10-5-4-9-6(10)8;1-7(2,3)5-4-9-10-6(5)8;1-7(2,3)6-4-8-9-5-6/h8-9,15H,4-7H2,1-3H3;4-8H,1-3H3,(H,14,15);4-7H,1-3H3,(H2,13,14,15);4-7H,1-3H3,(H2,12,13);4-7,11H,1-3H3;4-6,11-12H,1-3H3;4-6H,1-3H3,(H,10,11);4-7H,1-3H3;4H,1-3H3,(H2,10,11,12);4-5H,1-3H3,(H2,8,9);4H,1-3H3,(H3,8,9,10);4-5H,1-3H3,(H,8,9)
• InChIKey: ZVAAYAKURNUVGT-UHFFFAOYSA-N
• XLogP: 24.52
• TPSA: 489.47 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 1
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2127.37
LogP ≤ 5	24.52
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_E(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzamide;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butylimidazol-2-amine;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-1H-pyrazol-5-amine;4-tert-butyl-1H-pyrazole;1-tert-butylpyridin-2-one;5-tert-butyl-1H-pyridin-2-one;4-tert-butylquinazolin-2-amine;4-tert-butyl-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of 4-tert-butylbenzamide;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butylimidazol-2-amine;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-1H-pyrazol-5-amine;4-tert-butyl-1H-pyrazole;1-tert-butylpyridin-2-one;5-tert-butyl-1H-pyridin-2-one;4-tert-butylquinazolin-2-amine;4-tert-butyl-5,6,7,8-tetrahydronaphthalen-2-ol (CID 162227992) is 4-tert-butylbenzamide;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butylimidazol-2-amine;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-1H-pyrazol-5-amine;4-tert-butyl-1H-pyrazole;1-tert-butylpyridin-2-one;5-tert-butyl-1H-pyridin-2-one;4-tert-butylquinazolin-2-amine;4-tert-butyl-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for 4-tert-butylbenzamide;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butylimidazol-2-amine;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-1H-pyrazol-5-amine;4-tert-butyl-1H-pyrazole;1-tert-butylpyridin-2-one;5-tert-butyl-1H-pyridin-2-one;4-tert-butylquinazolin-2-amine;4-tert-butyl-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for 4-tert-butylbenzamide;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butylimidazol-2-amine;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-1H-pyrazol-5-amine;4-tert-butyl-1H-pyrazole;1-tert-butylpyridin-2-one;5-tert-butyl-1H-pyridin-2-one;4-tert-butylquinazolin-2-amine;4-tert-butyl-5,6,7,8-tetrahydronaphthalen-2-ol is CC(C)(C)N1c2ccccc2NS1(=O)=O.CC(C)(C)c1[nH]c(=O)cc2ccccc12.CC(C)(C)c1cc(O)cc2c1CCCC2.CC(C)(C)c1ccc(=O)[nH]c1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1cccc2c1NS(=O)(=O)N2.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cn[nH]c1N.CC(C)(C)c1nc(N)nc2ccccc12.CC(C)(C)c1nc(N)ncc1Cl.CC(C)(C)n1ccccc1=O.CC(C)(C)n1ccnc1N.

What is the InChIKey of 4-tert-butylbenzamide;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butylimidazol-2-amine;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-1H-pyrazol-5-amine;4-tert-butyl-1H-pyrazole;1-tert-butylpyridin-2-one;5-tert-butyl-1H-pyridin-2-one;4-tert-butylquinazolin-2-amine;4-tert-butyl-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is ZVAAYAKURNUVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O.C13H15NO.C12H15N3.C11H15NO.2C10H14N2O2S.2C9H13NO.C8H12ClN3.2C7H13N3.C7H12N2/c1-14(2,3)13-9-11(15)8-10-6-4-5-7-12(10)13;1-13(2,3)12-10-7-5-4-6-9(10)8-11(15)14-12;1-12(2,3)10-8-6-4-5-7-9(8)14-11(13)15-10;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-10(2,3)12-9-7-5-4-6-8(9)11-15(12,13)14;1-10(2,3)7-5-4-6-8-9(7)12-15(13,14)11-8;1-9(2,3)7-4-5-8(11)10-6-7;1-9(2,3)10-7-5-4-6-8(10)11;1-8(2,3)6-5(9)4-11-7(10)12-6;1-7(2,3)10-5-4-9-6(10)8;1-7(2,3)5-4-9-10-6(5)8;1-7(2,3)6-4-8-9-5-6/h8-9,15H,4-7H2,1-3H3;4-8H,1-3H3,(H,14,15);4-7H,1-3H3,(H2,13,14,15);4-7H,1-3H3,(H2,12,13);4-7,11H,1-3H3;4-6,11-12H,1-3H3;4-6H,1-3H3,(H,10,11);4-7H,1-3H3;4H,1-3H3,(H2,10,11,12);4-5H,1-3H3,(H2,8,9);4H,1-3H3,(H3,8,9,10);4-5H,1-3H3,(H,8,9).

What are the key properties of 4-tert-butylbenzamide;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butylimidazol-2-amine;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-1H-pyrazol-5-amine;4-tert-butyl-1H-pyrazole;1-tert-butylpyridin-2-one;5-tert-butyl-1H-pyridin-2-one;4-tert-butylquinazolin-2-amine;4-tert-butyl-5,6,7,8-tetrahydronaphthalen-2-ol?

4-tert-butylbenzamide;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butylimidazol-2-amine;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-1H-pyrazol-5-amine;4-tert-butyl-1H-pyrazole;1-tert-butylpyridin-2-one;5-tert-butyl-1H-pyridin-2-one;4-tert-butylquinazolin-2-amine;4-tert-butyl-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 2127.37 g/mol, XLogP of 24.52, 1 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butylbenzamide;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butylimidazol-2-amine;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-1H-pyrazol-5-amine;4-tert-butyl-1H-pyrazole;1-tert-butylpyridin-2-one;5-tert-butyl-1H-pyridin-2-one;4-tert-butylquinazolin-2-amine;4-tert-butyl-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 162227992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).