N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-methylsulfonylbenzamide

C23H25NO3S2 — CID 46616393

IUPACN-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-methylsulfonylbenzamide
SMILESCCC(C)c1ccc(C(NC(=O)c2ccc(S(C)(=O)=O)cc2)c2cccs2)cc1
InChIInChI=1S/C23H25NO3S2/c1-4-16(2)17-7-9-18(10-8-17)22(21-6-5-15-28-21)24-23(25)19-11-13-20(14-12-19)29(3,26)27/h5-16,22H,4H2,1-3H3,(H,24,25)
InChIKeyJXNBLSATEXPBJA-UHFFFAOYSA-N
MW427.59 g/mol
LogP5.18
Rot. Bonds7

About N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-methylsulfonylbenzamide

N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-methylsulfonylbenzamide (PubChem CID 46616393) has the molecular formula C23H25NO3S2 and a molecular weight of 427.59 g/mol. Its IUPAC name is N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-methylsulfonylbenzamide
PubChem CID46616393
Molecular FormulaC23H25NO3S2
Molecular Weight427.59 g/mol
Exact Mass427.13
IUPAC NameN-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-methylsulfonylbenzamide
SMILESCCC(C)c1ccc(C(NC(=O)c2ccc(S(C)(=O)=O)cc2)c2cccs2)cc1
InChIInChI=1S/C23H25NO3S2/c1-4-16(2)17-7-9-18(10-8-17)22(21-6-5-15-28-21)24-23(25)19-11-13-20(14-12-19)29(3,26)27/h5-16,22H,4H2,1-3H3,(H,24,25)
InChIKeyJXNBLSATEXPBJA-UHFFFAOYSA-N
XLogP5.18
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylsulfonyl-N-[phenyl(thiophen-2-yl)methyl]benzamide
CID 46564732
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-4-methylsulfonylbenzamide
CID 46566188
N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-(carbamoylamino)benzamide
CID 46534391
4-(methoxysulfamoyl)-N-[[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]benzamide
CID 55825217
4-(2-methoxyethylsulfamoyl)-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]benzamide
CID 74756714
N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzamide
CID 46534600
N-[4-[(2R)-butan-2-yl]phenyl]-4-methylsulfonylbenzamide
CID 2461107
4-(dimethylsulfamoyl)-N-[(S)-phenyl(thiophen-2-yl)methyl]benzamide
CID 8853824
1-(4-butan-2-ylphenyl)-N-methyl-1-thiophen-2-ylmethanamine
CID 43393747
4-(ethylsulfamoyl)-N-(1-thiophen-2-ylpropyl)benzamide
CID 55954354
1-(4-methylsulfonylphenyl)-N-[(1S)-1-thiophen-2-ylethyl]ethanamine
CID 81398234
N'-[4-[(2S)-butan-2-yl]phenyl]sulfonylthiophene-2-carbohydrazide
CID 8617065

Frequently Asked Questions

What is the IUPAC name of N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-methylsulfonylbenzamide (CID 46616393) is N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-methylsulfonylbenzamide is CCC(C)c1ccc(C(NC(=O)c2ccc(S(C)(=O)=O)cc2)c2cccs2)cc1.
What is the InChIKey of N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-methylsulfonylbenzamide?
The InChIKey is JXNBLSATEXPBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3S2/c1-4-16(2)17-7-9-18(10-8-17)22(21-6-5-15-28-21)24-23(25)19-11-13-20(14-12-19)29(3,26)27/h5-16,22H,4H2,1-3H3,(H,24,25).
What are the key properties of N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-methylsulfonylbenzamide?
N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-methylsulfonylbenzamide has a molecular weight of 427.59 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 46616393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).