N-(3-cyanophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide

C17H16N2O2S — CID 110007041

IUPACN-(3-cyanophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide
SMILESN#Cc1cccc(NC(=O)CSCc2ccc(CO)cc2)c1
InChIInChI=1S/C17H16N2O2S/c18-9-15-2-1-3-16(8-15)19-17(21)12-22-11-14-6-4-13(10-20)5-7-14/h1-8,20H,10-12H2,(H,19,21)
InChIKeyQDUXUBDVNDRGEG-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.92
Rot. Bonds6

About N-(3-cyanophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide

N-(3-cyanophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide (PubChem CID 110007041) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide
PubChem CID110007041
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC NameN-(3-cyanophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide
SMILESN#Cc1cccc(NC(=O)CSCc2ccc(CO)cc2)c1
InChIInChI=1S/C17H16N2O2S/c18-9-15-2-1-3-16(8-15)19-17(21)12-22-11-14-6-4-13(10-20)5-7-14/h1-8,20H,10-12H2,(H,19,21)
InChIKeyQDUXUBDVNDRGEG-UHFFFAOYSA-N
XLogP2.92
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-(3-cyanoanilino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 40679915
N-(3-cyanophenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide
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N-[3-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanamide
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2-[(2-chlorophenyl)methylsulfanyl]-N-(3-cyanophenyl)acetamide
CID 9269727
N-(3-cyanophenyl)-2-(cyclopentylmethylsulfanyl)acetamide
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N-(3-cyanophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18166286
N-(3-cyanophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695469
N-(3-cyanophenyl)-2-phenylacetamide
CID 729975
2-(4-bromophenyl)-N-(3-cyanophenyl)acetamide
CID 2124999
2-(4-aminophenyl)-N-(3-cyanophenyl)acetamide
CID 16782050
2-(4-chlorophenyl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 734703
2-[(3-chlorophenyl)methylsulfanyl]-N-[3-(hydroxymethyl)phenyl]acetamide
CID 60629859

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide?
The IUPAC name of N-(3-cyanophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide (CID 110007041) is N-(3-cyanophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide?
The canonical SMILES for N-(3-cyanophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide is N#Cc1cccc(NC(=O)CSCc2ccc(CO)cc2)c1.
What is the InChIKey of N-(3-cyanophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide?
The InChIKey is QDUXUBDVNDRGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c18-9-15-2-1-3-16(8-15)19-17(21)12-22-11-14-6-4-13(10-20)5-7-14/h1-8,20H,10-12H2,(H,19,21).
What are the key properties of N-(3-cyanophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide?
N-(3-cyanophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide has a molecular weight of 312.39 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide is sourced from PubChem (CID 110007041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).