N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-cyanobenzamide

C16H13N3O2S — CID 8009499

IUPACN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)Nc2ccccc2SCC(N)=O)c1
InChIInChI=1S/C16H13N3O2S/c17-9-11-4-3-5-12(8-11)16(21)19-13-6-1-2-7-14(13)22-10-15(18)20/h1-8H,10H2,(H2,18,20)(H,19,21)
InChIKeyLNCDTGYFOXSAAO-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.39
Rot. Bonds5

About N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-cyanobenzamide

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-cyanobenzamide (PubChem CID 8009499) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-cyanobenzamide
PubChem CID8009499
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC NameN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)Nc2ccccc2SCC(N)=O)c1
InChIInChI=1S/C16H13N3O2S/c17-9-11-4-3-5-12(8-11)16(21)19-13-6-1-2-7-14(13)22-10-15(18)20/h1-8H,10H2,(H2,18,20)(H,19,21)
InChIKeyLNCDTGYFOXSAAO-UHFFFAOYSA-N
XLogP2.39
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-bromobenzamide
CID 7670731
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3,4-difluorobenzamide
CID 78810118
3-cyano-N-(2-iodophenyl)benzamide
CID 7900624
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-benzodioxole-5-carboxamide
CID 46636704
3-cyano-N-[2-(cyanomethoxy)phenyl]benzamide
CID 43369330
3-cyano-N-(2-propan-2-yloxyphenyl)benzamide
CID 38999846
2-[(3-cyanobenzoyl)amino]-N-[(1R)-1-phenylethyl]benzamide
CID 7758774
N-(2-amino-2-oxoethoxy)-3-cyanobenzamide
CID 112550783
N-[4-(2-amino-2-oxoethoxy)phenyl]-3-cyanobenzamide
CID 38380319
2-[2-[(2-bromoacetyl)amino]phenyl]sulfanylacetamide
CID 63681205
3,4-dichloro-N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]benzamide
CID 134097099
N-(4-amino-4-oxobutyl)-3-cyanobenzamide
CID 47189124

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-cyanobenzamide?
The IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-cyanobenzamide (CID 8009499) is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-cyanobenzamide.
What is the SMILES notation for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-cyanobenzamide?
The canonical SMILES for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-cyanobenzamide is N#Cc1cccc(C(=O)Nc2ccccc2SCC(N)=O)c1.
What is the InChIKey of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-cyanobenzamide?
The InChIKey is LNCDTGYFOXSAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c17-9-11-4-3-5-12(8-11)16(21)19-13-6-1-2-7-14(13)22-10-15(18)20/h1-8H,10H2,(H2,18,20)(H,19,21).
What are the key properties of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-cyanobenzamide?
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-cyanobenzamide has a molecular weight of 311.37 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-cyanobenzamide is sourced from PubChem (CID 8009499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).