2-chloro-4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-N-(2-methoxyethyl)benzamide

C20H20ClN3O3S — CID 55876499

IUPAC2-chloro-4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(NC(=O)CSCc2ccc(C#N)cc2)cc1Cl
InChIInChI=1S/C20H20ClN3O3S/c1-27-9-8-23-20(26)17-7-6-16(10-18(17)21)24-19(25)13-28-12-15-4-2-14(11-22)3-5-15/h2-7,10H,8-9,12-13H2,1H3,(H,23,26)(H,24,25)
InChIKeyKGMUXVXKZHFPOR-UHFFFAOYSA-N
MW417.92 g/mol
LogP3.46
Rot. Bonds9

About 2-chloro-4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-N-(2-methoxyethyl)benzamide

2-chloro-4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-N-(2-methoxyethyl)benzamide (PubChem CID 55876499) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 2-chloro-4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-N-(2-methoxyethyl)benzamide
PubChem CID55876499
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name2-chloro-4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(NC(=O)CSCc2ccc(C#N)cc2)cc1Cl
InChIInChI=1S/C20H20ClN3O3S/c1-27-9-8-23-20(26)17-7-6-16(10-18(17)21)24-19(25)13-28-12-15-4-2-14(11-22)3-5-15/h2-7,10H,8-9,12-13H2,1H3,(H,23,26)(H,24,25)
InChIKeyKGMUXVXKZHFPOR-UHFFFAOYSA-N
XLogP3.46
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-cyanophenyl)methylsulfanyl]-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]acetamide
CID 146084163
N-(4-chloro-3-nitrophenyl)-2-[(4-cyanophenyl)methylsulfanyl]acetamide
CID 84554806
2-chloro-4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoic acid
CID 61398427
2-chloro-4-[[2-(2-cyanophenyl)benzoyl]amino]-N-(2-methoxyethyl)benzamide
CID 55877380
N-[3-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanamide
CID 55760326
4-[(3-amino-3-phenylpropanoyl)amino]-2-chloro-N-(2-methoxyethyl)benzamide;hydrochloride
CID 119950265
2-chloro-N-(2-methoxyethyl)-4-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]benzamide
CID 55877884
2-[(4-aminophenyl)methylsulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 94804216
2-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenoxy]acetamide
CID 55761619
3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120540597
2-chloro-4-(methanesulfonamido)-N-(2-methoxyethyl)benzamide
CID 38003506
4-N-(4-cyanophenyl)-1-N-(2-methoxyethyl)benzene-1,4-dicarboxamide
CID 109045241

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 2-chloro-4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-N-(2-methoxyethyl)benzamide (CID 55876499) is 2-chloro-4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 2-chloro-4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 2-chloro-4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccc(NC(=O)CSCc2ccc(C#N)cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-N-(2-methoxyethyl)benzamide?
The InChIKey is KGMUXVXKZHFPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-27-9-8-23-20(26)17-7-6-16(10-18(17)21)24-19(25)13-28-12-15-4-2-14(11-22)3-5-15/h2-7,10H,8-9,12-13H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 2-chloro-4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-N-(2-methoxyethyl)benzamide?
2-chloro-4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-N-(2-methoxyethyl)benzamide has a molecular weight of 417.92 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 55876499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).