4-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate

C16H12Cl2NO3S- — CID 7309260

IUPAC4-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate
SMILESO=C(CSCc1c(Cl)cccc1Cl)Nc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C16H13Cl2NO3S/c17-13-2-1-3-14(18)12(13)8-23-9-15(20)19-11-6-4-10(5-7-11)16(21)22/h1-7H,8-9H2,(H,19,20)(H,21,22)/p-1
InChIKeyMXFXJFOXSPVTHA-UHFFFAOYSA-M
MW369.25 g/mol
LogP3.23
Rot. Bonds6

About 4-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate

4-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate (PubChem CID 7309260) has the molecular formula C16H12Cl2NO3S- and a molecular weight of 369.25 g/mol. Its IUPAC name is 4-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Name4-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate
PubChem CID7309260
Molecular FormulaC16H12Cl2NO3S-
Molecular Weight369.25 g/mol
Exact Mass367.99
IUPAC Name4-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate
SMILESO=C(CSCc1c(Cl)cccc1Cl)Nc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C16H13Cl2NO3S/c17-13-2-1-3-14(18)12(13)8-23-9-15(20)19-11-6-4-10(5-7-11)16(21)22/h1-7H,8-9H2,(H,19,20)(H,21,22)/p-1
InChIKeyMXFXJFOXSPVTHA-UHFFFAOYSA-M
XLogP3.23
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 100508961
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 126186044
4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoate
CID 5012492
N-[(Z)-1-(4-acetamidophenyl)ethylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 126137502
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-pyridin-3-ylacetamide
CID 951606
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide
CID 126180265
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 3931148
N-(4-methylphenyl)-2-[(2,3,6-trichlorophenyl)methylsulfanyl]acetamide
CID 1193977
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide
CID 2230214
N-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 17297337
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 53279072
N-(4-butylphenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide
CID 4240546

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate?
The IUPAC name of 4-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate (CID 7309260) is 4-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for 4-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate?
The canonical SMILES for 4-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate is O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate?
The InChIKey is MXFXJFOXSPVTHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13Cl2NO3S/c17-13-2-1-3-14(18)12(13)8-23-9-15(20)19-11-6-4-10(5-7-11)16(21)22/h1-7H,8-9H2,(H,19,20)(H,21,22)/p-1.
What are the key properties of 4-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate?
4-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate has a molecular weight of 369.25 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 7309260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).