2-chloro-N-[5-cyano-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide

C17H15ClN2O2S — CID 139836237

IUPAC2-chloro-N-[5-cyano-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide
SMILESCOc1ccc(CSc2ccc(C#N)cc2NC(=O)CCl)cc1
InChIInChI=1S/C17H15ClN2O2S/c1-22-14-5-2-12(3-6-14)11-23-16-7-4-13(10-19)8-15(16)20-17(21)9-18/h2-8H,9,11H2,1H3,(H,20,21)
InChIKeyBNWUTPNROZWOBX-UHFFFAOYSA-N
MW346.84 g/mol
LogP4.04
Rot. Bonds6

About 2-chloro-N-[5-cyano-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide

2-chloro-N-[5-cyano-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide (PubChem CID 139836237) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is 2-chloro-N-[5-cyano-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[5-cyano-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide
PubChem CID139836237
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC Name2-chloro-N-[5-cyano-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide
SMILESCOc1ccc(CSc2ccc(C#N)cc2NC(=O)CCl)cc1
InChIInChI=1S/C17H15ClN2O2S/c1-22-14-5-2-12(3-6-14)11-23-16-7-4-13(10-19)8-15(16)20-17(21)9-18/h2-8H,9,11H2,1H3,(H,20,21)
InChIKeyBNWUTPNROZWOBX-UHFFFAOYSA-N
XLogP4.04
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide
CID 71567915
2-chloro-N-(5-cyano-2-hydroxyphenyl)acetamide
CID 89084305
3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 62103150
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 30310438
4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile
CID 133456666
2-[(4-cyanophenyl)methylsulfanyl]-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 55919381
4-chloro-N-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 154989588
3-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-4-methylbenzonitrile
CID 62104480
1-[2-(dimethylamino)ethyl]-3-[2-[(4-methoxyphenyl)methylsulfanyl]phenyl]urea
CID 10109129
4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466179
2-[(3-cyanophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 8964683
2-(2-chloro-4-cyanophenoxy)-N-(2,5-dimethoxyphenyl)acetamide
CID 8975756

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-cyano-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide?
The IUPAC name of 2-chloro-N-[5-cyano-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide (CID 139836237) is 2-chloro-N-[5-cyano-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[5-cyano-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide?
The canonical SMILES for 2-chloro-N-[5-cyano-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide is COc1ccc(CSc2ccc(C#N)cc2NC(=O)CCl)cc1.
What is the InChIKey of 2-chloro-N-[5-cyano-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide?
The InChIKey is BNWUTPNROZWOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-22-14-5-2-12(3-6-14)11-23-16-7-4-13(10-19)8-15(16)20-17(21)9-18/h2-8H,9,11H2,1H3,(H,20,21).
What are the key properties of 2-chloro-N-[5-cyano-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide?
2-chloro-N-[5-cyano-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide has a molecular weight of 346.84 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-cyano-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 139836237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).