N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide

C17H14ClF2NO3S — CID 78867432

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)c(F)c1)NCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C17H14ClF2NO3S/c18-12-5-10(6-15-17(12)24-4-3-23-15)8-21-16(22)9-25-11-1-2-13(19)14(20)7-11/h1-2,5-7H,3-4,8-9H2,(H,21,22)
InChIKeyYHBHQJVYQOHZQJ-UHFFFAOYSA-N
MW385.82 g/mol
LogP3.80
Rot. Bonds5

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide (PubChem CID 78867432) has the molecular formula C17H14ClF2NO3S and a molecular weight of 385.82 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide
PubChem CID78867432
Molecular FormulaC17H14ClF2NO3S
Molecular Weight385.82 g/mol
Exact Mass385.04
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)c(F)c1)NCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C17H14ClF2NO3S/c18-12-5-10(6-15-17(12)24-4-3-23-15)8-21-16(22)9-25-11-1-2-13(19)14(20)7-11/h1-2,5-7H,3-4,8-9H2,(H,21,22)
InChIKeyYHBHQJVYQOHZQJ-UHFFFAOYSA-N
XLogP3.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.82
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide
CID 78867733
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2,5-difluorophenyl)sulfanylacetamide
CID 9405679
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 78865223
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-chlorophenoxy)acetamide
CID 78867480
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methylphenyl)sulfanylacetamide
CID 40722996
N-[(2-chlorophenyl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 7736953
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide
CID 55395257
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide
CID 9291386
2-(3,4-difluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7737032
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 31949082
4-bromo-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluorobenzamide
CID 78867408
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(4-fluorophenoxy)butanamide
CID 78867067

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide (CID 78867432) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide is O=C(CSc1ccc(F)c(F)c1)NCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide?
The InChIKey is YHBHQJVYQOHZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2NO3S/c18-12-5-10(6-15-17(12)24-4-3-23-15)8-21-16(22)9-25-11-1-2-13(19)14(20)7-11/h1-2,5-7H,3-4,8-9H2,(H,21,22).
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide has a molecular weight of 385.82 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide is sourced from PubChem (CID 78867432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).