[2-[2-(methylcarbamoyl)phenyl]sulfinylphenyl]methyl acetate

C17H17NO4S — CID 2824945

IUPAC[2-[2-(methylcarbamoyl)phenyl]sulfinylphenyl]methyl acetate
SMILESCNC(=O)c1ccccc1S(=O)c1ccccc1COC(C)=O
InChIInChI=1S/C17H17NO4S/c1-12(19)22-11-13-7-3-5-9-15(13)23(21)16-10-6-4-8-14(16)17(20)18-2/h3-10H,11H2,1-2H3,(H,18,20)
InChIKeyMPVKJHNMJWQTSH-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.28
Rot. Bonds5

About [2-[2-(methylcarbamoyl)phenyl]sulfinylphenyl]methyl acetate

[2-[2-(methylcarbamoyl)phenyl]sulfinylphenyl]methyl acetate (PubChem CID 2824945) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is [2-[2-(methylcarbamoyl)phenyl]sulfinylphenyl]methyl acetate.

Molecular Properties

Compound Name[2-[2-(methylcarbamoyl)phenyl]sulfinylphenyl]methyl acetate
PubChem CID2824945
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name[2-[2-(methylcarbamoyl)phenyl]sulfinylphenyl]methyl acetate
SMILESCNC(=O)c1ccccc1S(=O)c1ccccc1COC(C)=O
InChIInChI=1S/C17H17NO4S/c1-12(19)22-11-13-7-3-5-9-15(13)23(21)16-10-6-4-8-14(16)17(20)18-2/h3-10H,11H2,1-2H3,(H,18,20)
InChIKeyMPVKJHNMJWQTSH-UHFFFAOYSA-N
XLogP2.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-({2-[(Benzylamino)carbonyl]phenyl}thio)benzyl acetate
CID 2801931
N1-methyl-2-{[2-(hydroxymethyl)phenyl]thio}benzamide
CID 2824943
Methyl 2-{[4-(benzoylamino)piperidino]sulfonyl}benzenecarboxylate
CID 1490998
methyl 4-(3,4-dihydro-2H-thiochromen-4-ylcarbamoyl)benzoate
CID 16278316
3-(Dimethylamino)propyl 2-(benzylsulfanyl)benzoate--hydrogen chloride (1/1)
CID 26546
[2-(Benzylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 7209183
Methyl 4-[[1-(4-methylsulfonylphenyl)ethylamino]methyl]benzoate
CID 45856505
Methyl 2-[2-[(2-amino-2-oxo-ethyl)carbamoyl]phenyl]sulfanylcarbonylbenzoate
CID 3013512
Methyl 8-[2-(methylcarbamoyl)phenyl]sulfinylnaphthalene-1-carboxylate
CID 2801940
2-[2-(hydroxymethyl)phenyl]sulfinyl-N-methylbenzamide
CID 2824944
[2-[2-(Methylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate
CID 2824964
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 7562156

Frequently Asked Questions

What is the IUPAC name of [2-[2-(methylcarbamoyl)phenyl]sulfinylphenyl]methyl acetate?
The IUPAC name of [2-[2-(methylcarbamoyl)phenyl]sulfinylphenyl]methyl acetate (CID 2824945) is [2-[2-(methylcarbamoyl)phenyl]sulfinylphenyl]methyl acetate.
What is the SMILES notation for [2-[2-(methylcarbamoyl)phenyl]sulfinylphenyl]methyl acetate?
The canonical SMILES for [2-[2-(methylcarbamoyl)phenyl]sulfinylphenyl]methyl acetate is CNC(=O)c1ccccc1S(=O)c1ccccc1COC(C)=O.
What is the InChIKey of [2-[2-(methylcarbamoyl)phenyl]sulfinylphenyl]methyl acetate?
The InChIKey is MPVKJHNMJWQTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-12(19)22-11-13-7-3-5-9-15(13)23(21)16-10-6-4-8-14(16)17(20)18-2/h3-10H,11H2,1-2H3,(H,18,20).
What are the key properties of [2-[2-(methylcarbamoyl)phenyl]sulfinylphenyl]methyl acetate?
[2-[2-(methylcarbamoyl)phenyl]sulfinylphenyl]methyl acetate has a molecular weight of 331.39 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(methylcarbamoyl)phenyl]sulfinylphenyl]methyl acetate is sourced from PubChem (CID 2824945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).