4-[1-[4-(4-cyanophenyl)phenyl]sulfanyl-3-methylbutyl]benzamide

C25H24N2OS — CID 141128226

IUPAC4-[1-[4-(4-cyanophenyl)phenyl]sulfanyl-3-methylbutyl]benzamide
SMILESCC(C)CC(Sc1ccc(-c2ccc(C#N)cc2)cc1)c1ccc(C(N)=O)cc1
InChIInChI=1S/C25H24N2OS/c1-17(2)15-24(21-7-9-22(10-8-21)25(27)28)29-23-13-11-20(12-14-23)19-5-3-18(16-26)4-6-19/h3-14,17,24H,15H2,1-2H3,(H2,27,28)
InChIKeyGLKJNIKCQUUUNQ-UHFFFAOYSA-N
MW400.55 g/mol
LogP6.20
Rot. Bonds7

About 4-[1-[4-(4-cyanophenyl)phenyl]sulfanyl-3-methylbutyl]benzamide

4-[1-[4-(4-cyanophenyl)phenyl]sulfanyl-3-methylbutyl]benzamide (PubChem CID 141128226) has the molecular formula C25H24N2OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 4-[1-[4-(4-cyanophenyl)phenyl]sulfanyl-3-methylbutyl]benzamide.

Molecular Properties

Compound Name4-[1-[4-(4-cyanophenyl)phenyl]sulfanyl-3-methylbutyl]benzamide
PubChem CID141128226
Molecular FormulaC25H24N2OS
Molecular Weight400.55 g/mol
Exact Mass400.16
IUPAC Name4-[1-[4-(4-cyanophenyl)phenyl]sulfanyl-3-methylbutyl]benzamide
SMILESCC(C)CC(Sc1ccc(-c2ccc(C#N)cc2)cc1)c1ccc(C(N)=O)cc1
InChIInChI=1S/C25H24N2OS/c1-17(2)15-24(21-7-9-22(10-8-21)25(27)28)29-23-13-11-20(12-14-23)19-5-3-18(16-26)4-6-19/h3-14,17,24H,15H2,1-2H3,(H2,27,28)
InChIKeyGLKJNIKCQUUUNQ-UHFFFAOYSA-N
XLogP6.20
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-cyanophenyl)sulfanylpropanoic acid
CID 43188327
(2R)-2-(4-cyanophenyl)-2-(2-methylpropylsulfanyl)acetamide
CID 96550432
(4-carbamoylphenyl) thiocyanate
CID 88720257
(2S)-2-(4-bromophenyl)-2-(4-cyanophenyl)sulfanylacetamide
CID 95333171
4-(1-hydroxypropan-2-ylsulfanyl)benzonitrile
CID 115659056
4-amino-2-[4-(4-cyanophenyl)phenyl]-4-oxobutanoic acid
CID 68837736
3-(4-cyanophenyl)-4-methylbenzamide
CID 154460991
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
4-(3-cyanoprop-1-ynyl)benzamide
CID 170474912
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
methyl 2-[1-(4-cyanophenyl)ethylamino]-4-methylpentanoate
CID 43689035
4-(4-cyanophenyl)-N-methylbenzamide
CID 130318851

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(4-cyanophenyl)phenyl]sulfanyl-3-methylbutyl]benzamide?
The IUPAC name of 4-[1-[4-(4-cyanophenyl)phenyl]sulfanyl-3-methylbutyl]benzamide (CID 141128226) is 4-[1-[4-(4-cyanophenyl)phenyl]sulfanyl-3-methylbutyl]benzamide.
What is the SMILES notation for 4-[1-[4-(4-cyanophenyl)phenyl]sulfanyl-3-methylbutyl]benzamide?
The canonical SMILES for 4-[1-[4-(4-cyanophenyl)phenyl]sulfanyl-3-methylbutyl]benzamide is CC(C)CC(Sc1ccc(-c2ccc(C#N)cc2)cc1)c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[1-[4-(4-cyanophenyl)phenyl]sulfanyl-3-methylbutyl]benzamide?
The InChIKey is GLKJNIKCQUUUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2OS/c1-17(2)15-24(21-7-9-22(10-8-21)25(27)28)29-23-13-11-20(12-14-23)19-5-3-18(16-26)4-6-19/h3-14,17,24H,15H2,1-2H3,(H2,27,28).
What are the key properties of 4-[1-[4-(4-cyanophenyl)phenyl]sulfanyl-3-methylbutyl]benzamide?
4-[1-[4-(4-cyanophenyl)phenyl]sulfanyl-3-methylbutyl]benzamide has a molecular weight of 400.55 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(4-cyanophenyl)phenyl]sulfanyl-3-methylbutyl]benzamide is sourced from PubChem (CID 141128226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).