N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide

C17H14Cl3NO3S — CID 41163844

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide
SMILESO=C(CSc1c(Cl)cccc1Cl)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C17H14Cl3NO3S/c18-10-3-1-4-11(19)17(10)25-9-16(22)21-13-8-15-14(7-12(13)20)23-5-2-6-24-15/h1,3-4,7-8H,2,5-6,9H2,(H,21,22)
InChIKeySUFOUZJACGNRBZ-UHFFFAOYSA-N
MW418.73 g/mol
LogP5.54
Rot. Bonds4

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide (PubChem CID 41163844) has the molecular formula C17H14Cl3NO3S and a molecular weight of 418.73 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide
PubChem CID41163844
Molecular FormulaC17H14Cl3NO3S
Molecular Weight418.73 g/mol
Exact Mass416.98
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide
SMILESO=C(CSc1c(Cl)cccc1Cl)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C17H14Cl3NO3S/c18-10-3-1-4-11(19)17(10)25-9-16(22)21-13-8-15-14(7-12(13)20)23-5-2-6-24-15/h1,3-4,7-8H,2,5-6,9H2,(H,21,22)
InChIKeySUFOUZJACGNRBZ-UHFFFAOYSA-N
XLogP5.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.73
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide with MolForge

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Related Compounds

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 36569963
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-phenylpropanamide
CID 17400861
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41471870
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55461034
N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652758
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-propan-2-ylphenoxy)acetamide
CID 55467681
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 33020655
2-anilino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 37229265
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 18121971
2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-(2-chloro-4-methylphenyl)acetamide
CID 37223637
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methoxyphenyl)acetamide
CID 17413257
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide
CID 86861031

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide (CID 41163844) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide is O=C(CSc1c(Cl)cccc1Cl)Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide?
The InChIKey is SUFOUZJACGNRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3NO3S/c18-10-3-1-4-11(19)17(10)25-9-16(22)21-13-8-15-14(7-12(13)20)23-5-2-6-24-15/h1,3-4,7-8H,2,5-6,9H2,(H,21,22).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide has a molecular weight of 418.73 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide is sourced from PubChem (CID 41163844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).