[2-[4-chloro-2-(methylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate

C17H16ClNO3S — CID 2729077

IUPAC[2-[4-chloro-2-(methylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate
SMILESCNC(=O)c1cc(Cl)ccc1Sc1ccccc1COC(C)=O
InChIInChI=1S/C17H16ClNO3S/c1-11(20)22-10-12-5-3-4-6-15(12)23-16-8-7-13(18)9-14(16)17(21)19-2/h3-9H,10H2,1-2H3,(H,19,21)
InChIKeyATQRNQONPLFEOV-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.91
Rot. Bonds5

About [2-[4-chloro-2-(methylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate

[2-[4-chloro-2-(methylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate (PubChem CID 2729077) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is [2-[4-chloro-2-(methylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate.

Molecular Properties

Compound Name[2-[4-chloro-2-(methylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate
PubChem CID2729077
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Name[2-[4-chloro-2-(methylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate
SMILESCNC(=O)c1cc(Cl)ccc1Sc1ccccc1COC(C)=O
InChIInChI=1S/C17H16ClNO3S/c1-11(20)22-10-12-5-3-4-6-15(12)23-16-8-7-13(18)9-14(16)17(21)19-2/h3-9H,10H2,1-2H3,(H,19,21)
InChIKeyATQRNQONPLFEOV-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(methylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate?
The IUPAC name of [2-[4-chloro-2-(methylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate (CID 2729077) is [2-[4-chloro-2-(methylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate.
What is the SMILES notation for [2-[4-chloro-2-(methylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate?
The canonical SMILES for [2-[4-chloro-2-(methylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate is CNC(=O)c1cc(Cl)ccc1Sc1ccccc1COC(C)=O.
What is the InChIKey of [2-[4-chloro-2-(methylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate?
The InChIKey is ATQRNQONPLFEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c1-11(20)22-10-12-5-3-4-6-15(12)23-16-8-7-13(18)9-14(16)17(21)19-2/h3-9H,10H2,1-2H3,(H,19,21).
What are the key properties of [2-[4-chloro-2-(methylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate?
[2-[4-chloro-2-(methylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate has a molecular weight of 349.84 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(methylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate is sourced from PubChem (CID 2729077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).