methyl 8-[2-(methylcarbamoyl)phenyl]sulfinylnaphthalene-1-carboxylate

C20H17NO4S — CID 2801940

IUPACmethyl 8-[2-(methylcarbamoyl)phenyl]sulfinylnaphthalene-1-carboxylate
SMILESCNC(=O)c1ccccc1S(=O)c1cccc2cccc(C(=O)OC)c12
InChIInChI=1S/C20H17NO4S/c1-21-19(22)14-9-3-4-11-16(14)26(24)17-12-6-8-13-7-5-10-15(18(13)17)20(23)25-2/h3-12H,1-2H3,(H,21,22)
InChIKeyQOTMMDGJYRGMDJ-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.15
Rot. Bonds4

About methyl 8-[2-(methylcarbamoyl)phenyl]sulfinylnaphthalene-1-carboxylate

methyl 8-[2-(methylcarbamoyl)phenyl]sulfinylnaphthalene-1-carboxylate (PubChem CID 2801940) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is methyl 8-[2-(methylcarbamoyl)phenyl]sulfinylnaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 8-[2-(methylcarbamoyl)phenyl]sulfinylnaphthalene-1-carboxylate
PubChem CID2801940
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Namemethyl 8-[2-(methylcarbamoyl)phenyl]sulfinylnaphthalene-1-carboxylate
SMILESCNC(=O)c1ccccc1S(=O)c1cccc2cccc(C(=O)OC)c12
InChIInChI=1S/C20H17NO4S/c1-21-19(22)14-9-3-4-11-16(14)26(24)17-12-6-8-13-7-5-10-15(18(13)17)20(23)25-2/h3-12H,1-2H3,(H,21,22)
InChIKeyQOTMMDGJYRGMDJ-UHFFFAOYSA-N
XLogP3.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[2-(methylcarbamoyl)phenyl]sulfinylnaphthalene-1-carboxylate?
The IUPAC name of methyl 8-[2-(methylcarbamoyl)phenyl]sulfinylnaphthalene-1-carboxylate (CID 2801940) is methyl 8-[2-(methylcarbamoyl)phenyl]sulfinylnaphthalene-1-carboxylate.
What is the SMILES notation for methyl 8-[2-(methylcarbamoyl)phenyl]sulfinylnaphthalene-1-carboxylate?
The canonical SMILES for methyl 8-[2-(methylcarbamoyl)phenyl]sulfinylnaphthalene-1-carboxylate is CNC(=O)c1ccccc1S(=O)c1cccc2cccc(C(=O)OC)c12.
What is the InChIKey of methyl 8-[2-(methylcarbamoyl)phenyl]sulfinylnaphthalene-1-carboxylate?
The InChIKey is QOTMMDGJYRGMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-21-19(22)14-9-3-4-11-16(14)26(24)17-12-6-8-13-7-5-10-15(18(13)17)20(23)25-2/h3-12H,1-2H3,(H,21,22).
What are the key properties of methyl 8-[2-(methylcarbamoyl)phenyl]sulfinylnaphthalene-1-carboxylate?
methyl 8-[2-(methylcarbamoyl)phenyl]sulfinylnaphthalene-1-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[2-(methylcarbamoyl)phenyl]sulfinylnaphthalene-1-carboxylate is sourced from PubChem (CID 2801940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).