methyl 2-chloro-5-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate

C17H16ClNO3S — CID 38238559

IUPACmethyl 2-chloro-5-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CSc2ccc(C)cc2)ccc1Cl
InChIInChI=1S/C17H16ClNO3S/c1-11-3-6-13(7-4-11)23-10-16(20)19-12-5-8-15(18)14(9-12)17(21)22-2/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyFEJRHWVTIGANER-UHFFFAOYSA-N
MW349.84 g/mol
LogP4.17
Rot. Bonds5

About methyl 2-chloro-5-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate

methyl 2-chloro-5-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate (PubChem CID 38238559) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate
PubChem CID38238559
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Namemethyl 2-chloro-5-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CSc2ccc(C)cc2)ccc1Cl
InChIInChI=1S/C17H16ClNO3S/c1-11-3-6-13(7-4-11)23-10-16(20)19-12-5-8-15(18)14(9-12)17(21)22-2/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyFEJRHWVTIGANER-UHFFFAOYSA-N
XLogP4.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chloro-3-methylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 126184527
ethyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)sulfanylacetyl]amino]benzoate
CID 38012801
methyl 2-chloro-5-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 3651660
methyl 5-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-2-chlorobenzoate
CID 55556906
propyl 2-chloro-5-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate
CID 126188597
methyl 2-chloro-5-(3-chloropropanoylamino)benzoate
CID 43696506
methyl 2-chloro-5-[[2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 5023494
methyl 2-chloro-5-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 3315835
N-(4-fluorophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 2824699
N-(3-chloro-4-methoxyphenyl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 51891778
N-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316669
N-[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 46568360

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate (CID 38238559) is methyl 2-chloro-5-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate is COC(=O)c1cc(NC(=O)CSc2ccc(C)cc2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate?
The InChIKey is FEJRHWVTIGANER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c1-11-3-6-13(7-4-11)23-10-16(20)19-12-5-8-15(18)14(9-12)17(21)22-2/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of methyl 2-chloro-5-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate?
methyl 2-chloro-5-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate has a molecular weight of 349.84 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 38238559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).