benzyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]acetate

C17H16ClNO3S — CID 30287022

IUPACbenzyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]acetate
SMILESO=C(CSc1ccccc1Cl)NCC(=O)OCc1ccccc1
InChIInChI=1S/C17H16ClNO3S/c18-14-8-4-5-9-15(14)23-12-16(20)19-10-17(21)22-11-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,20)
InChIKeyPKCDYUIAUUCPJC-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.29
Rot. Bonds7

About benzyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]acetate

benzyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]acetate (PubChem CID 30287022) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is benzyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]acetate
PubChem CID30287022
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Namebenzyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]acetate
SMILESO=C(CSc1ccccc1Cl)NCC(=O)OCc1ccccc1
InChIInChI=1S/C17H16ClNO3S/c18-14-8-4-5-9-15(14)23-12-16(20)19-10-17(21)22-11-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,20)
InChIKeyPKCDYUIAUUCPJC-UHFFFAOYSA-N
XLogP3.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-[(2-tert-butylsulfanylacetyl)amino]acetate
CID 78786053
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CID 2168453
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CID 2608857
benzyl 2-[(2-propylsulfanylacetyl)amino]acetate
CID 52671611
N-(2-aminoethyl)-2-(2-chlorophenyl)sulfanylacetamide;hydrochloride
CID 119383840
benzyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]acetate
CID 7980436
2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
CID 139916418
benzyl 2-(3,3-dimethylbutanoylamino)acetate
CID 78799807
2-(2-chlorophenyl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 112778862
2-(2,5-dichlorophenyl)sulfanyl-N-phenylmethoxyacetamide
CID 60627025
2-(2-chlorophenyl)sulfanyl-N-(2,3-dihydroxypropyl)acetamide
CID 66176005
(4-phenylphenyl)methyl 2-[(2-phenylacetyl)amino]acetate
CID 7826713

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]acetate?
The IUPAC name of benzyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]acetate (CID 30287022) is benzyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]acetate?
The canonical SMILES for benzyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]acetate is O=C(CSc1ccccc1Cl)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]acetate?
The InChIKey is PKCDYUIAUUCPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c18-14-8-4-5-9-15(14)23-12-16(20)19-10-17(21)22-11-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,20).
What are the key properties of benzyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]acetate?
benzyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]acetate has a molecular weight of 349.84 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]acetate is sourced from PubChem (CID 30287022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).