5-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C18H16F3NO4S — CID 30781226

IUPAC5-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)Nc2ccccc2SCC(F)(F)F)cc2c1OCCO2
InChIInChI=1S/C18H16F3NO4S/c1-24-13-8-11(9-14-16(13)26-7-6-25-14)17(23)22-12-4-2-3-5-15(12)27-10-18(19,20)21/h2-5,8-9H,6-7,10H2,1H3,(H,22,23)
InChIKeyYHMLCTQUELEGQR-UHFFFAOYSA-N
MW399.39 g/mol
LogP4.37
Rot. Bonds5

About 5-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 30781226) has the molecular formula C18H16F3NO4S and a molecular weight of 399.39 g/mol. Its IUPAC name is 5-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID30781226
Molecular FormulaC18H16F3NO4S
Molecular Weight399.39 g/mol
Exact Mass399.08
IUPAC Name5-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)Nc2ccccc2SCC(F)(F)F)cc2c1OCCO2
InChIInChI=1S/C18H16F3NO4S/c1-24-13-8-11(9-14-16(13)26-7-6-25-14)17(23)22-12-4-2-3-5-15(12)27-10-18(19,20)21/h2-5,8-9H,6-7,10H2,1H3,(H,22,23)
InChIKeyYHMLCTQUELEGQR-UHFFFAOYSA-N
XLogP4.37
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(4-fluorophenyl)sulfonylamino]phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55911807
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
CID 46555174
N-(5-chloro-2-methoxyphenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777203
N-(4-iodophenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777302
3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2-phenylpropanoic acid
CID 119254930
N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777041
5-methoxy-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17394860
5-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27787649
5-methoxy-N-(4-methyl-1-phenylpyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 75468501
5-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55381900
(2S)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-phenylpropanoic acid
CID 45339783
N-(4-carbamoylphenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777323

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 30781226) is 5-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1cc(C(=O)Nc2ccccc2SCC(F)(F)F)cc2c1OCCO2.
What is the InChIKey of 5-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is YHMLCTQUELEGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4S/c1-24-13-8-11(9-14-16(13)26-7-6-25-14)17(23)22-12-4-2-3-5-15(12)27-10-18(19,20)21/h2-5,8-9H,6-7,10H2,1H3,(H,22,23).
What are the key properties of 5-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 399.39 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 30781226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).