N-(3-chloro-4-cyanophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide

C13H15ClN2O2S — CID 65417290

IUPACN-(3-chloro-4-cyanophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide
SMILESCC(CCO)SCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H15ClN2O2S/c1-9(4-5-17)19-8-13(18)16-11-3-2-10(7-15)12(14)6-11/h2-3,6,9,17H,4-5,8H2,1H3,(H,16,18)
InChIKeyWJOJQAGMQQPPSD-UHFFFAOYSA-N
MW298.80 g/mol
LogP2.65
Rot. Bonds6

About N-(3-chloro-4-cyanophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide

N-(3-chloro-4-cyanophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide (PubChem CID 65417290) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide
PubChem CID65417290
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC NameN-(3-chloro-4-cyanophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide
SMILESCC(CCO)SCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H15ClN2O2S/c1-9(4-5-17)19-8-13(18)16-11-3-2-10(7-15)12(14)6-11/h2-3,6,9,17H,4-5,8H2,1H3,(H,16,18)
InChIKeyWJOJQAGMQQPPSD-UHFFFAOYSA-N
XLogP2.65
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(cyanomethyl)phenyl]-2-(4-hydroxybutan-2-ylsulfanyl)acetamide
CID 65417940
N-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide
CID 144704139
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
2-(butan-2-ylamino)-N-(3-chloro-4-cyanophenyl)acetamide
CID 54918086
2-amino-4-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60920200
N-(3-chloro-4-cyanophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675538
2-(4-bromophenyl)sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide
CID 16527847
2-[butyl(2-hydroxyethyl)amino]-N-(3-chloro-4-cyanophenyl)acetamide
CID 60689275
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] carbamimidothioate
CID 60641836
N-(3-chloro-4-cyanophenyl)-2-[methyl(1-phenylethyl)amino]acetamide
CID 18191756
N-(3-chloro-4-cyanophenyl)-2-(3,4-dichlorophenyl)acetamide
CID 2448530
N-(3-cyanophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695469

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide (CID 65417290) is N-(3-chloro-4-cyanophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide is CC(CCO)SCC(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide?
The InChIKey is WJOJQAGMQQPPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-9(4-5-17)19-8-13(18)16-11-3-2-10(7-15)12(14)6-11/h2-3,6,9,17H,4-5,8H2,1H3,(H,16,18).
What are the key properties of N-(3-chloro-4-cyanophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide?
N-(3-chloro-4-cyanophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide has a molecular weight of 298.80 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide is sourced from PubChem (CID 65417290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).