3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;1-(3-tert-butylphenyl)propan-2-one

C141H216N12O11S4 — CID 159524604

IUPAC3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;1-(3-tert-butylphenyl)propan-2-one
SMILESCC(=O)Cc1cccc(C(C)(C)C)c1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(CN2CCNCC2)c1.CC(C)(C)c1cccc(CS(C)(=O)=O)c1.CC(C)(C)c1cccc(N2CCNCC2)c1.CC(C)(C)c1cccc(S(N)(=O)=O)c1.CC(C)(C)c1ccccc1NS(C)(=O)=O.CC(C)(C)c1ccccc1S(N)(=O)=O.CN(C)CCOc1cccc(C(C)(C)C)c1.CN1CCCC1c1cccc(C(C)(C)C)c1.CN1CCN(Cc2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C16H26N2.C15H24N2.C15H23N.C14H22N2.C14H23NO.C13H18O.C12H18O2S.C11H17NO2S.C11H15NO.2C10H15NO2S/c1-16(2,3)15-7-5-6-14(12-15)13-18-10-8-17(4)9-11-18;1-15(2,3)14-6-4-5-13(11-14)12-17-9-7-16-8-10-17;1-15(2,3)13-8-5-7-12(11-13)14-9-6-10-16(14)4;1-14(2,3)12-5-4-6-13(11-12)16-9-7-15-8-10-16;1-14(2,3)12-7-6-8-13(11-12)16-10-9-15(4)5;1-10(14)8-11-6-5-7-12(9-11)13(2,3)4;1-12(2,3)11-7-5-6-10(8-11)9-15(4,13)14;1-11(2,3)9-7-5-6-8-10(9)12-15(4,13)14;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-10(2,3)8-5-4-6-9(7-8)14(11,12)13;1-10(2,3)8-6-4-5-7-9(8)14(11,12)13/h5-7,12H,8-11,13H2,1-4H3;4-6,11,16H,7-10,12H2,1-3H3;5,7-8,11,14H,6,9-10H2,1-4H3;4-6,11,15H,7-10H2,1-3H3;6-8,11H,9-10H2,1-5H3;5-7,9H,8H2,1-4H3;5-8H,9H2,1-4H3;5-8,12H,1-4H3;4-7H,1-3H3,(H2,12,13);2*4-7H,1-3H3,(H2,11,12,13)
InChIKeyMCFPURITZXEUBL-UHFFFAOYSA-N
MW2383.62 g/mol
LogP27.54
Rot. Bonds19

About 3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;1-(3-tert-butylphenyl)propan-2-one

3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;1-(3-tert-butylphenyl)propan-2-one (PubChem CID 159524604) has the molecular formula C141H216N12O11S4 and a molecular weight of 2383.62 g/mol. Its IUPAC name is 3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;1-(3-tert-butylphenyl)propan-2-one.

Molecular Properties

Compound Name3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;1-(3-tert-butylphenyl)propan-2-one
PubChem CID159524604
Molecular FormulaC141H216N12O11S4
Molecular Weight2383.62 g/mol
Exact Mass2381.56
IUPAC Name3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;1-(3-tert-butylphenyl)propan-2-one
SMILESCC(=O)Cc1cccc(C(C)(C)C)c1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(CN2CCNCC2)c1.CC(C)(C)c1cccc(CS(C)(=O)=O)c1.CC(C)(C)c1cccc(N2CCNCC2)c1.CC(C)(C)c1cccc(S(N)(=O)=O)c1.CC(C)(C)c1ccccc1NS(C)(=O)=O.CC(C)(C)c1ccccc1S(N)(=O)=O.CN(C)CCOc1cccc(C(C)(C)C)c1.CN1CCCC1c1cccc(C(C)(C)C)c1.CN1CCN(Cc2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C16H26N2.C15H24N2.C15H23N.C14H22N2.C14H23NO.C13H18O.C12H18O2S.C11H17NO2S.C11H15NO.2C10H15NO2S/c1-16(2,3)15-7-5-6-14(12-15)13-18-10-8-17(4)9-11-18;1-15(2,3)14-6-4-5-13(11-14)12-17-9-7-16-8-10-17;1-15(2,3)13-8-5-7-12(11-13)14-9-6-10-16(14)4;1-14(2,3)12-5-4-6-13(11-12)16-9-7-15-8-10-16;1-14(2,3)12-7-6-8-13(11-12)16-10-9-15(4)5;1-10(14)8-11-6-5-7-12(9-11)13(2,3)4;1-12(2,3)11-7-5-6-10(8-11)9-15(4,13)14;1-11(2,3)9-7-5-6-8-10(9)12-15(4,13)14;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-10(2,3)8-5-4-6-9(7-8)14(11,12)13;1-10(2,3)8-6-4-5-7-9(8)14(11,12)13/h5-7,12H,8-11,13H2,1-4H3;4-6,11,16H,7-10,12H2,1-3H3;5,7-8,11,14H,6,9-10H2,1-4H3;4-6,11,15H,7-10H2,1-3H3;6-8,11H,9-10H2,1-5H3;5-7,9H,8H2,1-4H3;5-8H,9H2,1-4H3;5-8,12H,1-4H3;4-7H,1-3H3,(H2,12,13);2*4-7H,1-3H3,(H2,11,12,13)
InChIKeyMCFPURITZXEUBL-UHFFFAOYSA-N
XLogP27.54
TPSA313.52 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002383.62
LogP ≤ 527.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze 3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;1-(3-tert-butylphenyl)propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;1-(3-tert-butylphenyl)propan-2-one?
The IUPAC name of 3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;1-(3-tert-butylphenyl)propan-2-one (CID 159524604) is 3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;1-(3-tert-butylphenyl)propan-2-one.
What is the SMILES notation for 3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;1-(3-tert-butylphenyl)propan-2-one?
The canonical SMILES for 3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;1-(3-tert-butylphenyl)propan-2-one is CC(=O)Cc1cccc(C(C)(C)C)c1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(CN2CCNCC2)c1.CC(C)(C)c1cccc(CS(C)(=O)=O)c1.CC(C)(C)c1cccc(N2CCNCC2)c1.CC(C)(C)c1cccc(S(N)(=O)=O)c1.CC(C)(C)c1ccccc1NS(C)(=O)=O.CC(C)(C)c1ccccc1S(N)(=O)=O.CN(C)CCOc1cccc(C(C)(C)C)c1.CN1CCCC1c1cccc(C(C)(C)C)c1.CN1CCN(Cc2cccc(C(C)(C)C)c2)CC1.
What is the InChIKey of 3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;1-(3-tert-butylphenyl)propan-2-one?
The InChIKey is MCFPURITZXEUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2.C15H24N2.C15H23N.C14H22N2.C14H23NO.C13H18O.C12H18O2S.C11H17NO2S.C11H15NO.2C10H15NO2S/c1-16(2,3)15-7-5-6-14(12-15)13-18-10-8-17(4)9-11-18;1-15(2,3)14-6-4-5-13(11-14)12-17-9-7-16-8-10-17;1-15(2,3)13-8-5-7-12(11-13)14-9-6-10-16(14)4;1-14(2,3)12-5-4-6-13(11-12)16-9-7-15-8-10-16;1-14(2,3)12-7-6-8-13(11-12)16-10-9-15(4)5;1-10(14)8-11-6-5-7-12(9-11)13(2,3)4;1-12(2,3)11-7-5-6-10(8-11)9-15(4,13)14;1-11(2,3)9-7-5-6-8-10(9)12-15(4,13)14;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-10(2,3)8-5-4-6-9(7-8)14(11,12)13;1-10(2,3)8-6-4-5-7-9(8)14(11,12)13/h5-7,12H,8-11,13H2,1-4H3;4-6,11,16H,7-10,12H2,1-3H3;5,7-8,11,14H,6,9-10H2,1-4H3;4-6,11,15H,7-10H2,1-3H3;6-8,11H,9-10H2,1-5H3;5-7,9H,8H2,1-4H3;5-8H,9H2,1-4H3;5-8,12H,1-4H3;4-7H,1-3H3,(H2,12,13);2*4-7H,1-3H3,(H2,11,12,13).
What are the key properties of 3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;1-(3-tert-butylphenyl)propan-2-one?
3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;1-(3-tert-butylphenyl)propan-2-one has a molecular weight of 2383.62 g/mol, XLogP of 27.54, 19 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;1-(3-tert-butylphenyl)propan-2-one is sourced from PubChem (CID 159524604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).