4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide;N-[(3-tert-butylphenyl)methyl]oxan-4-amine;4-[(3-tert-butylphenyl)methyl]oxane;5-(3-tert-butylphenyl)-1-methylpyrazole;4-(3-tert-butylphenyl)morpholine;1-(3-tert-butylphenyl)propan-2-one;5-(3-tert-butylphenyl)-1H-pyrazole;2-(2-tert-butylphenyl)pyridine;2-(3-tert-butylphenyl)pyridine;2-(4-tert-butylphenyl)pyridine;3-(3-tert-butylphenyl)pyridine

C201H269N13O10S2 — CID 159719796

IUPAC4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide;N-[(3-tert-butylphenyl)methyl]oxan-4-amine;4-[(3-tert-butylphenyl)methyl]oxane;5-(3-tert-butylphenyl)-1-methylpyrazole;4-(3-tert-butylphenyl)morpholine;1-(3-tert-butylphenyl)propan-2-one;5-(3-tert-butylphenyl)-1H-pyrazole;2-(2-tert-butylphenyl)pyridine;2-(3-tert-butylphenyl)pyridine;2-(4-tert-butylphenyl)pyridine;3-(3-tert-butylphenyl)pyridine
SMILESCC(=O)Cc1cccc(C(C)(C)C)c1.CC(=O)Nc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(-c2ccccn2)cc1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(S(N)(=O)=O)cc1.CC(C)(C)c1cccc(-c2ccccn2)c1.CC(C)(C)c1cccc(-c2cccnc2)c1.CC(C)(C)c1cccc(-c2ccn[nH]2)c1.CC(C)(C)c1cccc(CC2CCOCC2)c1.CC(C)(C)c1cccc(CNC2CCOCC2)c1.CC(C)(C)c1cccc(CS(C)(=O)=O)c1.CC(C)(C)c1cccc(N2CCOCC2)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1-c1ccccn1.Cn1nccc1-c1cccc(C(C)(C)C)c1
InChIInChI=1S/C16H25NO.C16H24O.4C15H17N.C14H18N2.C14H21NO.C13H16N2.C13H18O.C12H17NO.C12H18O2S.C11H15NO.C10H15NO2S.C10H14/c1-16(2,3)14-6-4-5-13(11-14)12-17-15-7-9-18-10-8-15;1-16(2,3)15-6-4-5-14(12-15)11-13-7-9-17-10-8-13;1-15(2,3)14-8-4-6-12(10-14)13-7-5-9-16-11-13;1-15(2,3)13-8-6-7-12(11-13)14-9-4-5-10-16-14;1-15(2,3)13-9-5-4-8-12(13)14-10-6-7-11-16-14;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;1-14(2,3)12-7-5-6-11(10-12)13-8-9-15-16(13)4;1-14(2,3)12-5-4-6-13(11-12)15-7-9-16-10-8-15;1-13(2,3)11-6-4-5-10(9-11)12-7-8-14-15-12;1-10(14)8-11-6-5-7-12(9-11)13(2,3)4;1-9(14)13-11-7-5-10(6-8-11)12(2,3)4;1-12(2,3)11-7-5-6-10(8-11)9-15(4,13)14;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-10(2,3)8-4-6-9(7-5-8)14(11,12)13;1-10(2,3)9-7-5-4-6-8-9/h4-6,11,15,17H,7-10,12H2,1-3H3;4-6,12-13H,7-11H2,1-3H3;4*4-11H,1-3H3;5-10H,1-4H3;4-6,11H,7-10H2,1-3H3;4-9H,1-3H3,(H,14,15);5-7,9H,8H2,1-4H3;5-8H,1-4H3,(H,13,14);5-8H,9H2,1-4H3;4-7H,1-3H3,(H2,12,13);4-7H,1-3H3,(H2,11,12,13);4-8H,1-3H3
InChIKeyMZWSWHGCZYNIPK-UHFFFAOYSA-N
MW3091.58 g/mol
LogP48.26
Rot. Bonds19

About 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide;N-[(3-tert-butylphenyl)methyl]oxan-4-amine;4-[(3-tert-butylphenyl)methyl]oxane;5-(3-tert-butylphenyl)-1-methylpyrazole;4-(3-tert-butylphenyl)morpholine;1-(3-tert-butylphenyl)propan-2-one;5-(3-tert-butylphenyl)-1H-pyrazole;2-(2-tert-butylphenyl)pyridine;2-(3-tert-butylphenyl)pyridine;2-(4-tert-butylphenyl)pyridine;3-(3-tert-butylphenyl)pyridine

4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide;N-[(3-tert-butylphenyl)methyl]oxan-4-amine;4-[(3-tert-butylphenyl)methyl]oxane;5-(3-tert-butylphenyl)-1-methylpyrazole;4-(3-tert-butylphenyl)morpholine;1-(3-tert-butylphenyl)propan-2-one;5-(3-tert-butylphenyl)-1H-pyrazole;2-(2-tert-butylphenyl)pyridine;2-(3-tert-butylphenyl)pyridine;2-(4-tert-butylphenyl)pyridine;3-(3-tert-butylphenyl)pyridine (PubChem CID 159719796) has the molecular formula C201H269N13O10S2 and a molecular weight of 3091.58 g/mol. Its IUPAC name is 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide;N-[(3-tert-butylphenyl)methyl]oxan-4-amine;4-[(3-tert-butylphenyl)methyl]oxane;5-(3-tert-butylphenyl)-1-methylpyrazole;4-(3-tert-butylphenyl)morpholine;1-(3-tert-butylphenyl)propan-2-one;5-(3-tert-butylphenyl)-1H-pyrazole;2-(2-tert-butylphenyl)pyridine;2-(3-tert-butylphenyl)pyridine;2-(4-tert-butylphenyl)pyridine;3-(3-tert-butylphenyl)pyridine.

Molecular Properties

Compound Name4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide;N-[(3-tert-butylphenyl)methyl]oxan-4-amine;4-[(3-tert-butylphenyl)methyl]oxane;5-(3-tert-butylphenyl)-1-methylpyrazole;4-(3-tert-butylphenyl)morpholine;1-(3-tert-butylphenyl)propan-2-one;5-(3-tert-butylphenyl)-1H-pyrazole;2-(2-tert-butylphenyl)pyridine;2-(3-tert-butylphenyl)pyridine;2-(4-tert-butylphenyl)pyridine;3-(3-tert-butylphenyl)pyridine
PubChem CID159719796
Molecular FormulaC201H269N13O10S2
Molecular Weight3091.58 g/mol
Exact Mass3089.04
IUPAC Name4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide;N-[(3-tert-butylphenyl)methyl]oxan-4-amine;4-[(3-tert-butylphenyl)methyl]oxane;5-(3-tert-butylphenyl)-1-methylpyrazole;4-(3-tert-butylphenyl)morpholine;1-(3-tert-butylphenyl)propan-2-one;5-(3-tert-butylphenyl)-1H-pyrazole;2-(2-tert-butylphenyl)pyridine;2-(3-tert-butylphenyl)pyridine;2-(4-tert-butylphenyl)pyridine;3-(3-tert-butylphenyl)pyridine
SMILESCC(=O)Cc1cccc(C(C)(C)C)c1.CC(=O)Nc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(-c2ccccn2)cc1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(S(N)(=O)=O)cc1.CC(C)(C)c1cccc(-c2ccccn2)c1.CC(C)(C)c1cccc(-c2cccnc2)c1.CC(C)(C)c1cccc(-c2ccn[nH]2)c1.CC(C)(C)c1cccc(CC2CCOCC2)c1.CC(C)(C)c1cccc(CNC2CCOCC2)c1.CC(C)(C)c1cccc(CS(C)(=O)=O)c1.CC(C)(C)c1cccc(N2CCOCC2)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1-c1ccccn1.Cn1nccc1-c1cccc(C(C)(C)C)c1
InChIInChI=1S/C16H25NO.C16H24O.4C15H17N.C14H18N2.C14H21NO.C13H16N2.C13H18O.C12H17NO.C12H18O2S.C11H15NO.C10H15NO2S.C10H14/c1-16(2,3)14-6-4-5-13(11-14)12-17-15-7-9-18-10-8-15;1-16(2,3)15-6-4-5-14(12-15)11-13-7-9-17-10-8-13;1-15(2,3)14-8-4-6-12(10-14)13-7-5-9-16-11-13;1-15(2,3)13-8-6-7-12(11-13)14-9-4-5-10-16-14;1-15(2,3)13-9-5-4-8-12(13)14-10-6-7-11-16-14;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;1-14(2,3)12-7-5-6-11(10-12)13-8-9-15-16(13)4;1-14(2,3)12-5-4-6-13(11-12)15-7-9-16-10-8-15;1-13(2,3)11-6-4-5-10(9-11)12-7-8-14-15-12;1-10(14)8-11-6-5-7-12(9-11)13(2,3)4;1-9(14)13-11-7-5-10(6-8-11)12(2,3)4;1-12(2,3)11-7-5-6-10(8-11)9-15(4,13)14;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-10(2,3)8-4-6-9(7-5-8)14(11,12)13;1-10(2,3)9-7-5-4-6-8-9/h4-6,11,15,17H,7-10,12H2,1-3H3;4-6,12-13H,7-11H2,1-3H3;4*4-11H,1-3H3;5-10H,1-4H3;4-6,11H,7-10H2,1-3H3;4-9H,1-3H3,(H,14,15);5-7,9H,8H2,1-4H3;5-8H,1-4H3,(H,13,14);5-8H,9H2,1-4H3;4-7H,1-3H3,(H2,12,13);4-7H,1-3H3,(H2,11,12,13);4-8H,1-3H3
InChIKeyMZWSWHGCZYNIPK-UHFFFAOYSA-N
XLogP48.26
TPSA324.58 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms226
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003091.58
LogP ≤ 548.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide;N-[(3-tert-butylphenyl)methyl]oxan-4-amine;4-[(3-tert-butylphenyl)methyl]oxane;5-(3-tert-butylphenyl)-1-methylpyrazole;4-(3-tert-butylphenyl)morpholine;1-(3-tert-butylphenyl)propan-2-one;5-(3-tert-butylphenyl)-1H-pyrazole;2-(2-tert-butylphenyl)pyridine;2-(3-tert-butylphenyl)pyridine;2-(4-tert-butylphenyl)pyridine;3-(3-tert-butylphenyl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide;N-[(3-tert-butylphenyl)methyl]oxan-4-amine;4-[(3-tert-butylphenyl)methyl]oxane;5-(3-tert-butylphenyl)-1-methylpyrazole;4-(3-tert-butylphenyl)morpholine;1-(3-tert-butylphenyl)propan-2-one;5-(3-tert-butylphenyl)-1H-pyrazole;2-(2-tert-butylphenyl)pyridine;2-(3-tert-butylphenyl)pyridine;2-(4-tert-butylphenyl)pyridine;3-(3-tert-butylphenyl)pyridine?
The IUPAC name of 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide;N-[(3-tert-butylphenyl)methyl]oxan-4-amine;4-[(3-tert-butylphenyl)methyl]oxane;5-(3-tert-butylphenyl)-1-methylpyrazole;4-(3-tert-butylphenyl)morpholine;1-(3-tert-butylphenyl)propan-2-one;5-(3-tert-butylphenyl)-1H-pyrazole;2-(2-tert-butylphenyl)pyridine;2-(3-tert-butylphenyl)pyridine;2-(4-tert-butylphenyl)pyridine;3-(3-tert-butylphenyl)pyridine (CID 159719796) is 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide;N-[(3-tert-butylphenyl)methyl]oxan-4-amine;4-[(3-tert-butylphenyl)methyl]oxane;5-(3-tert-butylphenyl)-1-methylpyrazole;4-(3-tert-butylphenyl)morpholine;1-(3-tert-butylphenyl)propan-2-one;5-(3-tert-butylphenyl)-1H-pyrazole;2-(2-tert-butylphenyl)pyridine;2-(3-tert-butylphenyl)pyridine;2-(4-tert-butylphenyl)pyridine;3-(3-tert-butylphenyl)pyridine.
What is the SMILES notation for 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide;N-[(3-tert-butylphenyl)methyl]oxan-4-amine;4-[(3-tert-butylphenyl)methyl]oxane;5-(3-tert-butylphenyl)-1-methylpyrazole;4-(3-tert-butylphenyl)morpholine;1-(3-tert-butylphenyl)propan-2-one;5-(3-tert-butylphenyl)-1H-pyrazole;2-(2-tert-butylphenyl)pyridine;2-(3-tert-butylphenyl)pyridine;2-(4-tert-butylphenyl)pyridine;3-(3-tert-butylphenyl)pyridine?
The canonical SMILES for 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide;N-[(3-tert-butylphenyl)methyl]oxan-4-amine;4-[(3-tert-butylphenyl)methyl]oxane;5-(3-tert-butylphenyl)-1-methylpyrazole;4-(3-tert-butylphenyl)morpholine;1-(3-tert-butylphenyl)propan-2-one;5-(3-tert-butylphenyl)-1H-pyrazole;2-(2-tert-butylphenyl)pyridine;2-(3-tert-butylphenyl)pyridine;2-(4-tert-butylphenyl)pyridine;3-(3-tert-butylphenyl)pyridine is CC(=O)Cc1cccc(C(C)(C)C)c1.CC(=O)Nc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(-c2ccccn2)cc1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(S(N)(=O)=O)cc1.CC(C)(C)c1cccc(-c2ccccn2)c1.CC(C)(C)c1cccc(-c2cccnc2)c1.CC(C)(C)c1cccc(-c2ccn[nH]2)c1.CC(C)(C)c1cccc(CC2CCOCC2)c1.CC(C)(C)c1cccc(CNC2CCOCC2)c1.CC(C)(C)c1cccc(CS(C)(=O)=O)c1.CC(C)(C)c1cccc(N2CCOCC2)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1-c1ccccn1.Cn1nccc1-c1cccc(C(C)(C)C)c1.
What is the InChIKey of 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide;N-[(3-tert-butylphenyl)methyl]oxan-4-amine;4-[(3-tert-butylphenyl)methyl]oxane;5-(3-tert-butylphenyl)-1-methylpyrazole;4-(3-tert-butylphenyl)morpholine;1-(3-tert-butylphenyl)propan-2-one;5-(3-tert-butylphenyl)-1H-pyrazole;2-(2-tert-butylphenyl)pyridine;2-(3-tert-butylphenyl)pyridine;2-(4-tert-butylphenyl)pyridine;3-(3-tert-butylphenyl)pyridine?
The InChIKey is MZWSWHGCZYNIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO.C16H24O.4C15H17N.C14H18N2.C14H21NO.C13H16N2.C13H18O.C12H17NO.C12H18O2S.C11H15NO.C10H15NO2S.C10H14/c1-16(2,3)14-6-4-5-13(11-14)12-17-15-7-9-18-10-8-15;1-16(2,3)15-6-4-5-14(12-15)11-13-7-9-17-10-8-13;1-15(2,3)14-8-4-6-12(10-14)13-7-5-9-16-11-13;1-15(2,3)13-8-6-7-12(11-13)14-9-4-5-10-16-14;1-15(2,3)13-9-5-4-8-12(13)14-10-6-7-11-16-14;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;1-14(2,3)12-7-5-6-11(10-12)13-8-9-15-16(13)4;1-14(2,3)12-5-4-6-13(11-12)15-7-9-16-10-8-15;1-13(2,3)11-6-4-5-10(9-11)12-7-8-14-15-12;1-10(14)8-11-6-5-7-12(9-11)13(2,3)4;1-9(14)13-11-7-5-10(6-8-11)12(2,3)4;1-12(2,3)11-7-5-6-10(8-11)9-15(4,13)14;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-10(2,3)8-4-6-9(7-5-8)14(11,12)13;1-10(2,3)9-7-5-4-6-8-9/h4-6,11,15,17H,7-10,12H2,1-3H3;4-6,12-13H,7-11H2,1-3H3;4*4-11H,1-3H3;5-10H,1-4H3;4-6,11H,7-10H2,1-3H3;4-9H,1-3H3,(H,14,15);5-7,9H,8H2,1-4H3;5-8H,1-4H3,(H,13,14);5-8H,9H2,1-4H3;4-7H,1-3H3,(H2,12,13);4-7H,1-3H3,(H2,11,12,13);4-8H,1-3H3.
What are the key properties of 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide;N-[(3-tert-butylphenyl)methyl]oxan-4-amine;4-[(3-tert-butylphenyl)methyl]oxane;5-(3-tert-butylphenyl)-1-methylpyrazole;4-(3-tert-butylphenyl)morpholine;1-(3-tert-butylphenyl)propan-2-one;5-(3-tert-butylphenyl)-1H-pyrazole;2-(2-tert-butylphenyl)pyridine;2-(3-tert-butylphenyl)pyridine;2-(4-tert-butylphenyl)pyridine;3-(3-tert-butylphenyl)pyridine?
4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide;N-[(3-tert-butylphenyl)methyl]oxan-4-amine;4-[(3-tert-butylphenyl)methyl]oxane;5-(3-tert-butylphenyl)-1-methylpyrazole;4-(3-tert-butylphenyl)morpholine;1-(3-tert-butylphenyl)propan-2-one;5-(3-tert-butylphenyl)-1H-pyrazole;2-(2-tert-butylphenyl)pyridine;2-(3-tert-butylphenyl)pyridine;2-(4-tert-butylphenyl)pyridine;3-(3-tert-butylphenyl)pyridine has a molecular weight of 3091.58 g/mol, XLogP of 48.26, 19 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide;N-[(3-tert-butylphenyl)methyl]oxan-4-amine;4-[(3-tert-butylphenyl)methyl]oxane;5-(3-tert-butylphenyl)-1-methylpyrazole;4-(3-tert-butylphenyl)morpholine;1-(3-tert-butylphenyl)propan-2-one;5-(3-tert-butylphenyl)-1H-pyrazole;2-(2-tert-butylphenyl)pyridine;2-(3-tert-butylphenyl)pyridine;2-(4-tert-butylphenyl)pyridine;3-(3-tert-butylphenyl)pyridine is sourced from PubChem (CID 159719796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).