N-tert-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]acetamide

C16H23ClN2O2S — CID 31550674

IUPACN-tert-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]acetamide
SMILESCN(CC(=O)NC(C)(C)C)C(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C16H23ClN2O2S/c1-16(2,3)18-14(20)9-19(4)15(21)11-22-10-12-6-5-7-13(17)8-12/h5-8H,9-11H2,1-4H3,(H,18,20)
InChIKeyYQUGQMAOXVACCX-UHFFFAOYSA-N
MW342.89 g/mol
LogP2.95
Rot. Bonds6

About N-tert-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]acetamide

N-tert-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]acetamide (PubChem CID 31550674) has the molecular formula C16H23ClN2O2S and a molecular weight of 342.89 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]acetamide
PubChem CID31550674
Molecular FormulaC16H23ClN2O2S
Molecular Weight342.89 g/mol
Exact Mass342.12
IUPAC NameN-tert-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]acetamide
SMILESCN(CC(=O)NC(C)(C)C)C(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C16H23ClN2O2S/c1-16(2,3)18-14(20)9-19(4)15(21)11-22-10-12-6-5-7-13(17)8-12/h5-8H,9-11H2,1-4H3,(H,18,20)
InChIKeyYQUGQMAOXVACCX-UHFFFAOYSA-N
XLogP2.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-benzylsulfanylacetyl)-methylamino]-N-tert-butylacetamide
CID 8620942
2-[(3-chlorophenyl)methylsulfanyl]-N',N'-dimethylacetohydrazide
CID 9179466
N-tert-butyl-2-[methyl-[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]acetamide
CID 87039831
N-(2,6-dichlorophenyl)-2-[methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]acetamide
CID 27807243
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-chlorobenzoate
CID 9014273
2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133227344
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132725556
N-tert-butyl-2-[(3-chlorophenyl)methyl-ethylamino]acetamide
CID 78791266
tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
CID 78973307
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 119605978
2-[(3-chlorophenyl)methylsulfanyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 112790538
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]propanoic acid
CID 62628182

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]acetamide?
The IUPAC name of N-tert-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]acetamide (CID 31550674) is N-tert-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]acetamide is CN(CC(=O)NC(C)(C)C)C(=O)CSCc1cccc(Cl)c1.
What is the InChIKey of N-tert-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]acetamide?
The InChIKey is YQUGQMAOXVACCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2S/c1-16(2,3)18-14(20)9-19(4)15(21)11-22-10-12-6-5-7-13(17)8-12/h5-8H,9-11H2,1-4H3,(H,18,20).
What are the key properties of N-tert-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]acetamide?
N-tert-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]acetamide has a molecular weight of 342.89 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]acetamide is sourced from PubChem (CID 31550674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).