1-but-3-enylsulfonyl-4-tert-butylbenzene;3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;4-tert-butylbenzamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;3-tert-butyl-N-methylaniline;4-tert-butyl-N-methylaniline;1-tert-butyl-3-methylsulfonylbenzene;1-tert-butyl-4-methylsulfonylbenzene;3-tert-butylphenol;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene

C158H223F7N8O15S5 — CID 158798373

IUPAC1-but-3-enylsulfonyl-4-tert-butylbenzene;3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;4-tert-butylbenzamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;3-tert-butyl-N-methylaniline;4-tert-butyl-N-methylaniline;1-tert-butyl-3-methylsulfonylbenzene;1-tert-butyl-4-methylsulfonylbenzene;3-tert-butylphenol;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-3-(trifluoromethoxy)benzene;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.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(C)c1cccc(S(C)(=O)=O)c1.CNc1ccc(C(C)(C)C)cc1.CNc1cccc(C(C)(C)C)c1
InChIInChI=1S/C14H20O2S.C13H18FNO2S.C13H19NO2S.2C11H13F3O.2C11H15NO.2C11H17N.2C11H16O2S.2C10H15N.C10H14O/c1-5-6-11-17(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;1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-11(2,3)9-6-5-7-10(8-9)14(4,12)13;1-10(2,3)8-4-6-9(11)7-5-8;2*1-10(2,3)8-5-4-6-9(11)7-8/h5,7-10H,1,6,11H2,2-4H3;5-7,9,15H,1,8H2,2-4H3;5-8,10,14H,1,9H2,2-4H3;2*4-7H,1-3H3;2*4-7H,1-3H3,(H2,12,13);2*5-8,12H,1-4H3;2*5-8H,1-4H3;2*4-7H,11H2,1-3H3;4-7,11H,1-3H3
InChIKeyITDPPGSQZHYVGU-UHFFFAOYSA-N
MW2767.88 g/mol
LogP38.95
Rot. Bonds20

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

1-but-3-enylsulfonyl-4-tert-butylbenzene;3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;4-tert-butylbenzamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;3-tert-butyl-N-methylaniline;4-tert-butyl-N-methylaniline;1-tert-butyl-3-methylsulfonylbenzene;1-tert-butyl-4-methylsulfonylbenzene;3-tert-butylphenol;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene (PubChem CID 158798373) has the molecular formula C158H223F7N8O15S5 and a molecular weight of 2767.88 g/mol. Its IUPAC name is 1-but-3-enylsulfonyl-4-tert-butylbenzene;3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;4-tert-butylbenzamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;3-tert-butyl-N-methylaniline;4-tert-butyl-N-methylaniline;1-tert-butyl-3-methylsulfonylbenzene;1-tert-butyl-4-methylsulfonylbenzene;3-tert-butylphenol;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-but-3-enylsulfonyl-4-tert-butylbenzene;3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;4-tert-butylbenzamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;3-tert-butyl-N-methylaniline;4-tert-butyl-N-methylaniline;1-tert-butyl-3-methylsulfonylbenzene;1-tert-butyl-4-methylsulfonylbenzene;3-tert-butylphenol;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene
PubChem CID158798373
Molecular FormulaC158H223F7N8O15S5
Molecular Weight2767.88 g/mol
Exact Mass2765.54
IUPAC Name1-but-3-enylsulfonyl-4-tert-butylbenzene;3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;4-tert-butylbenzamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;3-tert-butyl-N-methylaniline;4-tert-butyl-N-methylaniline;1-tert-butyl-3-methylsulfonylbenzene;1-tert-butyl-4-methylsulfonylbenzene;3-tert-butylphenol;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-3-(trifluoromethoxy)benzene;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.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(C)c1cccc(S(C)(=O)=O)c1.CNc1ccc(C(C)(C)C)cc1.CNc1cccc(C(C)(C)C)c1
InChIInChI=1S/C14H20O2S.C13H18FNO2S.C13H19NO2S.2C11H13F3O.2C11H15NO.2C11H17N.2C11H16O2S.2C10H15N.C10H14O/c1-5-6-11-17(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;1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-11(2,3)9-6-5-7-10(8-9)14(4,12)13;1-10(2,3)8-4-6-9(11)7-5-8;2*1-10(2,3)8-5-4-6-9(11)7-8/h5,7-10H,1,6,11H2,2-4H3;5-7,9,15H,1,8H2,2-4H3;5-8,10,14H,1,9H2,2-4H3;2*4-7H,1-3H3;2*4-7H,1-3H3,(H2,12,13);2*5-8,12H,1-4H3;2*5-8H,1-4H3;2*4-7H,11H2,1-3H3;4-7,11H,1-3H3
InChIKeyITDPPGSQZHYVGU-UHFFFAOYSA-N
XLogP38.95
TPSA395.73 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms193
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002767.88
LogP ≤ 538.95
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enylsulfonyl-4-tert-butylbenzene;3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;4-tert-butylbenzamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;3-tert-butyl-N-methylaniline;4-tert-butyl-N-methylaniline;1-tert-butyl-3-methylsulfonylbenzene;1-tert-butyl-4-methylsulfonylbenzene;3-tert-butylphenol;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-but-3-enylsulfonyl-4-tert-butylbenzene;3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;4-tert-butylbenzamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;3-tert-butyl-N-methylaniline;4-tert-butyl-N-methylaniline;1-tert-butyl-3-methylsulfonylbenzene;1-tert-butyl-4-methylsulfonylbenzene;3-tert-butylphenol;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene (CID 158798373) is 1-but-3-enylsulfonyl-4-tert-butylbenzene;3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;4-tert-butylbenzamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;3-tert-butyl-N-methylaniline;4-tert-butyl-N-methylaniline;1-tert-butyl-3-methylsulfonylbenzene;1-tert-butyl-4-methylsulfonylbenzene;3-tert-butylphenol;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-but-3-enylsulfonyl-4-tert-butylbenzene;3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;4-tert-butylbenzamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;3-tert-butyl-N-methylaniline;4-tert-butyl-N-methylaniline;1-tert-butyl-3-methylsulfonylbenzene;1-tert-butyl-4-methylsulfonylbenzene;3-tert-butylphenol;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-but-3-enylsulfonyl-4-tert-butylbenzene;3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;4-tert-butylbenzamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;3-tert-butyl-N-methylaniline;4-tert-butyl-N-methylaniline;1-tert-butyl-3-methylsulfonylbenzene;1-tert-butyl-4-methylsulfonylbenzene;3-tert-butylphenol;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-3-(trifluoromethoxy)benzene;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.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(C)c1cccc(S(C)(=O)=O)c1.CNc1ccc(C(C)(C)C)cc1.CNc1cccc(C(C)(C)C)c1.
What is the InChIKey of 1-but-3-enylsulfonyl-4-tert-butylbenzene;3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;4-tert-butylbenzamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;3-tert-butyl-N-methylaniline;4-tert-butyl-N-methylaniline;1-tert-butyl-3-methylsulfonylbenzene;1-tert-butyl-4-methylsulfonylbenzene;3-tert-butylphenol;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene?
The InChIKey is ITDPPGSQZHYVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S.C13H18FNO2S.C13H19NO2S.2C11H13F3O.2C11H15NO.2C11H17N.2C11H16O2S.2C10H15N.C10H14O/c1-5-6-11-17(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;1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-11(2,3)9-6-5-7-10(8-9)14(4,12)13;1-10(2,3)8-4-6-9(11)7-5-8;2*1-10(2,3)8-5-4-6-9(11)7-8/h5,7-10H,1,6,11H2,2-4H3;5-7,9,15H,1,8H2,2-4H3;5-8,10,14H,1,9H2,2-4H3;2*4-7H,1-3H3;2*4-7H,1-3H3,(H2,12,13);2*5-8,12H,1-4H3;2*5-8H,1-4H3;2*4-7H,11H2,1-3H3;4-7,11H,1-3H3.
What are the key properties of 1-but-3-enylsulfonyl-4-tert-butylbenzene;3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;4-tert-butylbenzamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;3-tert-butyl-N-methylaniline;4-tert-butyl-N-methylaniline;1-tert-butyl-3-methylsulfonylbenzene;1-tert-butyl-4-methylsulfonylbenzene;3-tert-butylphenol;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene?
1-but-3-enylsulfonyl-4-tert-butylbenzene;3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;4-tert-butylbenzamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;3-tert-butyl-N-methylaniline;4-tert-butyl-N-methylaniline;1-tert-butyl-3-methylsulfonylbenzene;1-tert-butyl-4-methylsulfonylbenzene;3-tert-butylphenol;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene has a molecular weight of 2767.88 g/mol, XLogP of 38.95, 20 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enylsulfonyl-4-tert-butylbenzene;3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;4-tert-butylbenzamide;5-tert-butyl-2-fluoro-N-prop-2-enylbenzenesulfonamide;3-tert-butyl-N-methylaniline;4-tert-butyl-N-methylaniline;1-tert-butyl-3-methylsulfonylbenzene;1-tert-butyl-4-methylsulfonylbenzene;3-tert-butylphenol;3-tert-butyl-N-prop-2-enylbenzenesulfonamide;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 158798373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).