N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide

C23H19FN2O4S — CID 18903952

IUPACN-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
SMILESO=C(CSc1cccc(NC(=O)c2ccccc2F)c1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H19FN2O4S/c24-19-7-2-1-6-18(19)23(28)26-15-4-3-5-17(12-15)31-14-22(27)25-16-8-9-20-21(13-16)30-11-10-29-20/h1-9,12-13H,10-11,14H2,(H,25,27)(H,26,28)
InChIKeyQMFPYUJWMQWTOU-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.58
Rot. Bonds6

About N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide

N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide (PubChem CID 18903952) has the molecular formula C23H19FN2O4S and a molecular weight of 438.48 g/mol. Its IUPAC name is N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
PubChem CID18903952
Molecular FormulaC23H19FN2O4S
Molecular Weight438.48 g/mol
Exact Mass438.10
IUPAC NameN-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
SMILESO=C(CSc1cccc(NC(=O)c2ccccc2F)c1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H19FN2O4S/c24-19-7-2-1-6-18(19)23(28)26-15-4-3-5-17(12-15)31-14-22(27)25-16-8-9-20-21(13-16)30-11-10-29-20/h1-9,12-13H,10-11,14H2,(H,25,27)(H,26,28)
InChIKeyQMFPYUJWMQWTOU-UHFFFAOYSA-N
XLogP4.58
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 18903938
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907120
N-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-2-fluorobenzamide
CID 42139057
3-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 18903939
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906832
2-(3,4-difluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7737032
2-fluoro-N-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylphenyl]benzamide
CID 18913011
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
2-fluoro-N-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 18913014
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-difluorobenzamide
CID 2810385
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide
CID 7458007
N-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide
CID 3672166

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide?
The IUPAC name of N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide (CID 18903952) is N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide is O=C(CSc1cccc(NC(=O)c2ccccc2F)c1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide?
The InChIKey is QMFPYUJWMQWTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O4S/c24-19-7-2-1-6-18(19)23(28)26-15-4-3-5-17(12-15)31-14-22(27)25-16-8-9-20-21(13-16)30-11-10-29-20/h1-9,12-13H,10-11,14H2,(H,25,27)(H,26,28).
What are the key properties of N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide?
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide has a molecular weight of 438.48 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 18903952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).