(4-carbamoylphenyl)methyl 2-chloro-5-methylsulfanylbenzoate

C16H14ClNO3S — CID 27312319

IUPAC(4-carbamoylphenyl)methyl 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C16H14ClNO3S/c1-22-12-6-7-14(17)13(8-12)16(20)21-9-10-2-4-11(5-3-10)15(18)19/h2-8H,9H2,1H3,(H2,18,19)
InChIKeyBYHLXCIFTLYYNU-UHFFFAOYSA-N
MW335.81 g/mol
LogP3.52
Rot. Bonds5

About (4-carbamoylphenyl)methyl 2-chloro-5-methylsulfanylbenzoate

(4-carbamoylphenyl)methyl 2-chloro-5-methylsulfanylbenzoate (PubChem CID 27312319) has the molecular formula C16H14ClNO3S and a molecular weight of 335.81 g/mol. Its IUPAC name is (4-carbamoylphenyl)methyl 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name(4-carbamoylphenyl)methyl 2-chloro-5-methylsulfanylbenzoate
PubChem CID27312319
Molecular FormulaC16H14ClNO3S
Molecular Weight335.81 g/mol
Exact Mass335.04
IUPAC Name(4-carbamoylphenyl)methyl 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C16H14ClNO3S/c1-22-12-6-7-14(17)13(8-12)16(20)21-9-10-2-4-11(5-3-10)15(18)19/h2-8H,9H2,1H3,(H2,18,19)
InChIKeyBYHLXCIFTLYYNU-UHFFFAOYSA-N
XLogP3.52
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-cyanophenyl)methyl 2-chloro-5-methylsulfanylbenzoate
CID 2377385
(4-methylsulfanylphenyl)methyl 4-chloro-3-sulfamoylbenzoate
CID 2682456
(4-chlorophenyl)methyl 2-methoxy-4-methylsulfanylbenzoate
CID 23732208
(4-carbamoylphenyl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 42040603
[(2S)-1-amino-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 2103450
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 9200582
(4-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate
CID 27190942
(4-methylsulfanylphenyl)methyl 4-(carbamoylamino)benzoate
CID 2528078
[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32770596
[2-oxo-2-(2-phenylethylamino)ethyl] 2-chloro-5-methylsulfanylbenzoate
CID 2346651
(4-methylsulfanylphenyl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 7891532
(4-carbamoylphenyl)methyl 2-(methylamino)benzoate
CID 18136279

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl)methyl 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of (4-carbamoylphenyl)methyl 2-chloro-5-methylsulfanylbenzoate (CID 27312319) is (4-carbamoylphenyl)methyl 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for (4-carbamoylphenyl)methyl 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for (4-carbamoylphenyl)methyl 2-chloro-5-methylsulfanylbenzoate is CSc1ccc(Cl)c(C(=O)OCc2ccc(C(N)=O)cc2)c1.
What is the InChIKey of (4-carbamoylphenyl)methyl 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is BYHLXCIFTLYYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3S/c1-22-12-6-7-14(17)13(8-12)16(20)21-9-10-2-4-11(5-3-10)15(18)19/h2-8H,9H2,1H3,(H2,18,19).
What are the key properties of (4-carbamoylphenyl)methyl 2-chloro-5-methylsulfanylbenzoate?
(4-carbamoylphenyl)methyl 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 335.81 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl)methyl 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 27312319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).