4-tert-butyl-N-[3-[2-(4-chlorophenyl)sulfanylpropanoylamino]phenyl]benzamide

C26H27ClN2O2S — CID 46778372

IUPAC4-tert-butyl-N-[3-[2-(4-chlorophenyl)sulfanylpropanoylamino]phenyl]benzamide
SMILESCC(Sc1ccc(Cl)cc1)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C26H27ClN2O2S/c1-17(32-23-14-12-20(27)13-15-23)24(30)28-21-6-5-7-22(16-21)29-25(31)18-8-10-19(11-9-18)26(2,3)4/h5-17H,1-4H3,(H,28,30)(H,29,31)
InChIKeyRJCTVHXNMFGSJF-UHFFFAOYSA-N
MW467.03 g/mol
LogP7.01
Rot. Bonds6

About 4-tert-butyl-N-[3-[2-(4-chlorophenyl)sulfanylpropanoylamino]phenyl]benzamide

4-tert-butyl-N-[3-[2-(4-chlorophenyl)sulfanylpropanoylamino]phenyl]benzamide (PubChem CID 46778372) has the molecular formula C26H27ClN2O2S and a molecular weight of 467.03 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[2-(4-chlorophenyl)sulfanylpropanoylamino]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[2-(4-chlorophenyl)sulfanylpropanoylamino]phenyl]benzamide
PubChem CID46778372
Molecular FormulaC26H27ClN2O2S
Molecular Weight467.03 g/mol
Exact Mass466.15
IUPAC Name4-tert-butyl-N-[3-[2-(4-chlorophenyl)sulfanylpropanoylamino]phenyl]benzamide
SMILESCC(Sc1ccc(Cl)cc1)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C26H27ClN2O2S/c1-17(32-23-14-12-20(27)13-15-23)24(30)28-21-6-5-7-22(16-21)29-25(31)18-8-10-19(11-9-18)26(2,3)4/h5-17H,1-4H3,(H,28,30)(H,29,31)
InChIKeyRJCTVHXNMFGSJF-UHFFFAOYSA-N
XLogP7.01
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.03
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]phenyl]benzamide
CID 28570664
2-(4-chlorophenyl)sulfanyl-N-(3-hydroxyphenyl)propanamide
CID 78783827
4-[[(2S)-2-(4-tert-butylphenyl)sulfanylpropanoyl]amino]benzamide
CID 7847449
2-(4-chlorophenyl)sulfanyl-N-[3-(hydroxymethyl)phenyl]propanamide
CID 60638329
(2R)-N-(3-chlorophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 894028
2-(4-chlorophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 2865350
3-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096466
N-[3-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-4-methylbenzamide
CID 18906978
N-(3-acetamidophenyl)-4-tert-butylbenzamide
CID 722339
N-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18906989
2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethylphenyl)propanamide
CID 11836491
(2S)-2-(4-chlorophenyl)sulfanyl-N-pyridin-4-ylpropanamide
CID 42561657

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[2-(4-chlorophenyl)sulfanylpropanoylamino]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[2-(4-chlorophenyl)sulfanylpropanoylamino]phenyl]benzamide (CID 46778372) is 4-tert-butyl-N-[3-[2-(4-chlorophenyl)sulfanylpropanoylamino]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[2-(4-chlorophenyl)sulfanylpropanoylamino]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[2-(4-chlorophenyl)sulfanylpropanoylamino]phenyl]benzamide is CC(Sc1ccc(Cl)cc1)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 4-tert-butyl-N-[3-[2-(4-chlorophenyl)sulfanylpropanoylamino]phenyl]benzamide?
The InChIKey is RJCTVHXNMFGSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O2S/c1-17(32-23-14-12-20(27)13-15-23)24(30)28-21-6-5-7-22(16-21)29-25(31)18-8-10-19(11-9-18)26(2,3)4/h5-17H,1-4H3,(H,28,30)(H,29,31).
What are the key properties of 4-tert-butyl-N-[3-[2-(4-chlorophenyl)sulfanylpropanoylamino]phenyl]benzamide?
4-tert-butyl-N-[3-[2-(4-chlorophenyl)sulfanylpropanoylamino]phenyl]benzamide has a molecular weight of 467.03 g/mol, XLogP of 7.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[2-(4-chlorophenyl)sulfanylpropanoylamino]phenyl]benzamide is sourced from PubChem (CID 46778372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).