4-(3,3-dimethylbut-1-enyl)-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide

C22H27NO3S — CID 72629224

IUPAC4-(3,3-dimethylbut-1-enyl)-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
SMILESCC(C)(C)C=Cc1ccc(C(=O)NCCc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C22H27NO3S/c1-22(2,3)15-13-17-5-9-19(10-6-17)21(24)23-16-14-18-7-11-20(12-8-18)27(4,25)26/h5-13,15H,14,16H2,1-4H3,(H,23,24)
InChIKeyMHHNEPHLFVVEHW-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.12
Rot. Bonds6

About 4-(3,3-dimethylbut-1-enyl)-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide

4-(3,3-dimethylbut-1-enyl)-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide (PubChem CID 72629224) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is 4-(3,3-dimethylbut-1-enyl)-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-(3,3-dimethylbut-1-enyl)-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
PubChem CID72629224
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name4-(3,3-dimethylbut-1-enyl)-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
SMILESCC(C)(C)C=Cc1ccc(C(=O)NCCc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C22H27NO3S/c1-22(2,3)15-13-17-5-9-19(10-6-17)21(24)23-16-14-18-7-11-20(12-8-18)27(4,25)26/h5-13,15H,14,16H2,1-4H3,(H,23,24)
InChIKeyMHHNEPHLFVVEHW-UHFFFAOYSA-N
XLogP4.12
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methylsulfonyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 47043794
N-benzyl-4-(3,3-dimethylbut-1-enyl)benzamide
CID 85424416
3-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
CID 110790612
4-methylsulfonyl-N-prop-2-enylbenzamide
CID 9442193
N-[2-(4-fluorophenyl)ethyl]-4-formylbenzamide
CID 87952019
N-tert-butyl-4-(3,3-dimethylbut-1-enyl)benzamide
CID 72568780
4-(methylsulfamoyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 27774274
N-dodecyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]benzamide
CID 69291989
4-(3,3-dimethylbut-1-enyl)-N-(2-piperazin-1-ylethyl)benzamide
CID 72568757
4-[(E)-3,3-dimethylbut-1-enyl]-N-(2-piperazin-1-ylethyl)benzamide
CID 59811465
2-chloro-2,2-difluoro-N-[2-(4-methylsulfonylphenyl)ethyl]acetamide
CID 91661460
4-[(E)-3,3-dimethylbut-1-enyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 59811458

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbut-1-enyl)-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide?
The IUPAC name of 4-(3,3-dimethylbut-1-enyl)-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide (CID 72629224) is 4-(3,3-dimethylbut-1-enyl)-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-(3,3-dimethylbut-1-enyl)-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide?
The canonical SMILES for 4-(3,3-dimethylbut-1-enyl)-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide is CC(C)(C)C=Cc1ccc(C(=O)NCCc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 4-(3,3-dimethylbut-1-enyl)-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide?
The InChIKey is MHHNEPHLFVVEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-22(2,3)15-13-17-5-9-19(10-6-17)21(24)23-16-14-18-7-11-20(12-8-18)27(4,25)26/h5-13,15H,14,16H2,1-4H3,(H,23,24).
What are the key properties of 4-(3,3-dimethylbut-1-enyl)-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide?
4-(3,3-dimethylbut-1-enyl)-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide has a molecular weight of 385.53 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbut-1-enyl)-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide is sourced from PubChem (CID 72629224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).