4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N,N-bis(2-methoxyethyl)benzamide

C22H27FN2O4S — CID 39080468

IUPAC4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N,N-bis(2-methoxyethyl)benzamide
SMILESCOCCN(CCOC)C(=O)c1ccc(CSCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C22H27FN2O4S/c1-28-13-11-25(12-14-29-2)22(27)18-5-3-17(4-6-18)15-30-16-21(26)24-20-9-7-19(23)8-10-20/h3-10H,11-16H2,1-2H3,(H,24,26)
InChIKeyJETHERGLSPFLKF-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.43
Rot. Bonds12

About 4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N,N-bis(2-methoxyethyl)benzamide

4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N,N-bis(2-methoxyethyl)benzamide (PubChem CID 39080468) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is 4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N,N-bis(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N,N-bis(2-methoxyethyl)benzamide
PubChem CID39080468
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC Name4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N,N-bis(2-methoxyethyl)benzamide
SMILESCOCCN(CCOC)C(=O)c1ccc(CSCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C22H27FN2O4S/c1-28-13-11-25(12-14-29-2)22(27)18-5-3-17(4-6-18)15-30-16-21(26)24-20-9-7-19(23)8-10-20/h3-10H,11-16H2,1-2H3,(H,24,26)
InChIKeyJETHERGLSPFLKF-UHFFFAOYSA-N
XLogP3.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N,N-bis(2-methoxyethyl)benzamide?
The IUPAC name of 4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N,N-bis(2-methoxyethyl)benzamide (CID 39080468) is 4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N,N-bis(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N,N-bis(2-methoxyethyl)benzamide?
The canonical SMILES for 4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N,N-bis(2-methoxyethyl)benzamide is COCCN(CCOC)C(=O)c1ccc(CSCC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N,N-bis(2-methoxyethyl)benzamide?
The InChIKey is JETHERGLSPFLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-28-13-11-25(12-14-29-2)22(27)18-5-3-17(4-6-18)15-30-16-21(26)24-20-9-7-19(23)8-10-20/h3-10H,11-16H2,1-2H3,(H,24,26).
What are the key properties of 4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N,N-bis(2-methoxyethyl)benzamide?
4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N,N-bis(2-methoxyethyl)benzamide has a molecular weight of 434.53 g/mol, XLogP of 3.43, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N,N-bis(2-methoxyethyl)benzamide is sourced from PubChem (CID 39080468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).