N-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide

C20H21N3O2S — CID 78773836

IUPACN-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCCC(C)NC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H21N3O2S/c1-3-14(2)22-20(25)17-9-4-5-10-18(17)26-13-19(24)23-16-8-6-7-15(11-16)12-21/h4-11,14H,3,13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyJHVIHTKLBJYWOS-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.82
Rot. Bonds7

About N-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide

N-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide (PubChem CID 78773836) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
PubChem CID78773836
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCCC(C)NC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H21N3O2S/c1-3-14(2)22-20(25)17-9-4-5-10-18(17)26-13-19(24)23-16-8-6-7-15(11-16)12-21/h4-11,14H,3,13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyJHVIHTKLBJYWOS-UHFFFAOYSA-N
XLogP3.82
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 9224561
N-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 9336970
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide
CID 112760767
N-(4-bromo-2-methylphenyl)-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 112790084
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide
CID 78770136
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 112768763
1-butan-2-yl-3-(3-cyanophenyl)urea
CID 42928067
N-(3-cyanophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695469
N-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide
CID 94336055
N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide
CID 47004681
[2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106602
N-[(2S)-butan-2-yl]-5-[(3-cyanophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1065125

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of N-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide (CID 78773836) is N-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for N-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for N-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide is CCC(C)NC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of N-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is JHVIHTKLBJYWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-3-14(2)22-20(25)17-9-4-5-10-18(17)26-13-19(24)23-16-8-6-7-15(11-16)12-21/h4-11,14H,3,13H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide?
N-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 367.47 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 78773836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).