1-but-3-enylsulfonyl-4-tert-butylbenzene;4-tert-butylaniline;4-tert-butylbenzamide;N-butyl-3-tert-butylbenzenesulfonamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;pentakis(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-4-pentylsulfonylbenzene;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-4-(trifluoromethoxy)benzene

C167H243F4N5O14S6 — CID 157385489

IUPAC1-but-3-enylsulfonyl-4-tert-butylbenzene;4-tert-butylaniline;4-tert-butylbenzamide;N-butyl-3-tert-butylbenzenesulfonamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;pentakis(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-4-pentylsulfonylbenzene;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-4-(trifluoromethoxy)benzene
SMILESC=CCCS(=O)(=O)c1ccc(C(C)(C)C)cc1.C=CCNS(=O)(=O)c1cc(C(C)(C)C)ccc1F.C=CCNS(=O)(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(OC(F)(F)F)cc1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CCCCCS(=O)(=O)c1ccc(C(C)(C)C)cc1.CCCCNS(=O)(=O)c1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C15H24O2S.C14H23NO2S.C14H20O2S.C13H18FNO2S.C13H19NO2S.C11H13F3O.C11H15NO.C11H16O2S.5C11H16.C10H15N/c1-5-6-7-12-18(16,17)14-10-8-13(9-11-14)15(2,3)4;1-5-6-10-15-18(16,17)13-9-7-8-12(11-13)14(2,3)4;1-5-6-11-17(15,16)13-9-7-12(8-10-13)14(2,3)4;1-5-8-15-18(16,17)12-9-10(13(2,3)4)6-7-11(12)14;1-5-9-14-17(15,16)12-8-6-7-11(10-12)13(2,3)4;1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;5*1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8/h8-11H,5-7,12H2,1-4H3;7-9,11,15H,5-6,10H2,1-4H3;5,7-10H,1,6,11H2,2-4H3;5-7,9,15H,1,8H2,2-4H3;5-8,10,14H,1,9H2,2-4H3;4-7H,1-3H3;4-7H,1-3H3,(H2,12,13);5-8H,1-4H3;5*5-8H,1-4H3;4-7H,11H2,1-3H3
InChIKeyBLJNHYKOPDBHLZ-UHFFFAOYSA-N
MW2813.20 g/mol
LogP42.76
Rot. Bonds25

About 1-but-3-enylsulfonyl-4-tert-butylbenzene;4-tert-butylaniline;4-tert-butylbenzamide;N-butyl-3-tert-butylbenzenesulfonamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;pentakis(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-4-pentylsulfonylbenzene;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-4-(trifluoromethoxy)benzene

1-but-3-enylsulfonyl-4-tert-butylbenzene;4-tert-butylaniline;4-tert-butylbenzamide;N-butyl-3-tert-butylbenzenesulfonamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;pentakis(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-4-pentylsulfonylbenzene;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-4-(trifluoromethoxy)benzene (PubChem CID 157385489) has the molecular formula C167H243F4N5O14S6 and a molecular weight of 2813.20 g/mol. Its IUPAC name is 1-but-3-enylsulfonyl-4-tert-butylbenzene;4-tert-butylaniline;4-tert-butylbenzamide;N-butyl-3-tert-butylbenzenesulfonamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;pentakis(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-4-pentylsulfonylbenzene;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-but-3-enylsulfonyl-4-tert-butylbenzene;4-tert-butylaniline;4-tert-butylbenzamide;N-butyl-3-tert-butylbenzenesulfonamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;pentakis(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-4-pentylsulfonylbenzene;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-4-(trifluoromethoxy)benzene
PubChem CID157385489
Molecular FormulaC167H243F4N5O14S6
Molecular Weight2813.20 g/mol
Exact Mass2810.67
IUPAC Name1-but-3-enylsulfonyl-4-tert-butylbenzene;4-tert-butylaniline;4-tert-butylbenzamide;N-butyl-3-tert-butylbenzenesulfonamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;pentakis(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-4-pentylsulfonylbenzene;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-4-(trifluoromethoxy)benzene
SMILESC=CCCS(=O)(=O)c1ccc(C(C)(C)C)cc1.C=CCNS(=O)(=O)c1cc(C(C)(C)C)ccc1F.C=CCNS(=O)(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(OC(F)(F)F)cc1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CCCCCS(=O)(=O)c1ccc(C(C)(C)C)cc1.CCCCNS(=O)(=O)c1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C15H24O2S.C14H23NO2S.C14H20O2S.C13H18FNO2S.C13H19NO2S.C11H13F3O.C11H15NO.C11H16O2S.5C11H16.C10H15N/c1-5-6-7-12-18(16,17)14-10-8-13(9-11-14)15(2,3)4;1-5-6-10-15-18(16,17)13-9-7-8-12(11-13)14(2,3)4;1-5-6-11-17(15,16)13-9-7-12(8-10-13)14(2,3)4;1-5-8-15-18(16,17)12-9-10(13(2,3)4)6-7-11(12)14;1-5-9-14-17(15,16)12-8-6-7-11(10-12)13(2,3)4;1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;5*1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8/h8-11H,5-7,12H2,1-4H3;7-9,11,15H,5-6,10H2,1-4H3;5,7-10H,1,6,11H2,2-4H3;5-7,9,15H,1,8H2,2-4H3;5-8,10,14H,1,9H2,2-4H3;4-7H,1-3H3;4-7H,1-3H3,(H2,12,13);5-8H,1-4H3;5*5-8H,1-4H3;4-7H,11H2,1-3H3
InChIKeyBLJNHYKOPDBHLZ-UHFFFAOYSA-N
XLogP42.76
TPSA319.27 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002813.20
LogP ≤ 542.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-but-3-enylsulfonyl-4-tert-butylbenzene;4-tert-butylaniline;4-tert-butylbenzamide;N-butyl-3-tert-butylbenzenesulfonamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;pentakis(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-4-pentylsulfonylbenzene;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-4-(trifluoromethoxy)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enylsulfonyl-4-tert-butylbenzene;4-tert-butylaniline;4-tert-butylbenzamide;N-butyl-3-tert-butylbenzenesulfonamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;pentakis(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-4-pentylsulfonylbenzene;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-but-3-enylsulfonyl-4-tert-butylbenzene;4-tert-butylaniline;4-tert-butylbenzamide;N-butyl-3-tert-butylbenzenesulfonamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;pentakis(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-4-pentylsulfonylbenzene;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-4-(trifluoromethoxy)benzene (CID 157385489) is 1-but-3-enylsulfonyl-4-tert-butylbenzene;4-tert-butylaniline;4-tert-butylbenzamide;N-butyl-3-tert-butylbenzenesulfonamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;pentakis(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-4-pentylsulfonylbenzene;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-but-3-enylsulfonyl-4-tert-butylbenzene;4-tert-butylaniline;4-tert-butylbenzamide;N-butyl-3-tert-butylbenzenesulfonamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;pentakis(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-4-pentylsulfonylbenzene;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-but-3-enylsulfonyl-4-tert-butylbenzene;4-tert-butylaniline;4-tert-butylbenzamide;N-butyl-3-tert-butylbenzenesulfonamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;pentakis(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-4-pentylsulfonylbenzene;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-4-(trifluoromethoxy)benzene is C=CCCS(=O)(=O)c1ccc(C(C)(C)C)cc1.C=CCNS(=O)(=O)c1cc(C(C)(C)C)ccc1F.C=CCNS(=O)(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(OC(F)(F)F)cc1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CCCCCS(=O)(=O)c1ccc(C(C)(C)C)cc1.CCCCNS(=O)(=O)c1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.
What is the InChIKey of 1-but-3-enylsulfonyl-4-tert-butylbenzene;4-tert-butylaniline;4-tert-butylbenzamide;N-butyl-3-tert-butylbenzenesulfonamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;pentakis(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-4-pentylsulfonylbenzene;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-4-(trifluoromethoxy)benzene?
The InChIKey is BLJNHYKOPDBHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2S.C14H23NO2S.C14H20O2S.C13H18FNO2S.C13H19NO2S.C11H13F3O.C11H15NO.C11H16O2S.5C11H16.C10H15N/c1-5-6-7-12-18(16,17)14-10-8-13(9-11-14)15(2,3)4;1-5-6-10-15-18(16,17)13-9-7-8-12(11-13)14(2,3)4;1-5-6-11-17(15,16)13-9-7-12(8-10-13)14(2,3)4;1-5-8-15-18(16,17)12-9-10(13(2,3)4)6-7-11(12)14;1-5-9-14-17(15,16)12-8-6-7-11(10-12)13(2,3)4;1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;5*1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8/h8-11H,5-7,12H2,1-4H3;7-9,11,15H,5-6,10H2,1-4H3;5,7-10H,1,6,11H2,2-4H3;5-7,9,15H,1,8H2,2-4H3;5-8,10,14H,1,9H2,2-4H3;4-7H,1-3H3;4-7H,1-3H3,(H2,12,13);5-8H,1-4H3;5*5-8H,1-4H3;4-7H,11H2,1-3H3.
What are the key properties of 1-but-3-enylsulfonyl-4-tert-butylbenzene;4-tert-butylaniline;4-tert-butylbenzamide;N-butyl-3-tert-butylbenzenesulfonamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;pentakis(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-4-pentylsulfonylbenzene;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-4-(trifluoromethoxy)benzene?
1-but-3-enylsulfonyl-4-tert-butylbenzene;4-tert-butylaniline;4-tert-butylbenzamide;N-butyl-3-tert-butylbenzenesulfonamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;pentakis(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-4-pentylsulfonylbenzene;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-4-(trifluoromethoxy)benzene has a molecular weight of 2813.20 g/mol, XLogP of 42.76, 25 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enylsulfonyl-4-tert-butylbenzene;4-tert-butylaniline;4-tert-butylbenzamide;N-butyl-3-tert-butylbenzenesulfonamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;pentakis(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-4-pentylsulfonylbenzene;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 157385489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).