N-[2-(4-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide

C19H20ClNO3S — CID 7976544

IUPACN-[2-(4-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
SMILESO=C(CSc1ccc2c(c1)OCCCO2)NCCc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO3S/c20-15-4-2-14(3-5-15)8-9-21-19(22)13-25-16-6-7-17-18(12-16)24-11-1-10-23-17/h2-7,12H,1,8-11,13H2,(H,21,22)
InChIKeyAOXBTUJZHUBJDC-UHFFFAOYSA-N
MW377.89 g/mol
LogP3.95
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide

N-[2-(4-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide (PubChem CID 7976544) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
PubChem CID7976544
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
SMILESO=C(CSc1ccc2c(c1)OCCCO2)NCCc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO3S/c20-15-4-2-14(3-5-15)8-9-21-19(22)13-25-16-6-7-17-18(12-16)24-11-1-10-23-17/h2-7,12H,1,8-11,13H2,(H,21,22)
InChIKeyAOXBTUJZHUBJDC-UHFFFAOYSA-N
XLogP3.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2708596
N-[2-(4-chlorophenyl)ethyl]-2-naphthalen-2-ylsulfanylacetamide
CID 2098696
N-[2-(4-aminophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119548831
N-(5-chloro-2-pyridinyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 8004235
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(propylcarbamoyl)acetamide
CID 7976626
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4-ethylphenyl)acetamide
CID 7976705
N-[2-(3-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 110767505
N-[3-(4-chlorophenyl)propyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 99999193
2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 9011913
N-(2,6-dichloro-3-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976703
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976701
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid
CID 119351117

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide (CID 7976544) is N-[2-(4-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide is O=C(CSc1ccc2c(c1)OCCCO2)NCCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide?
The InChIKey is AOXBTUJZHUBJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c20-15-4-2-14(3-5-15)8-9-21-19(22)13-25-16-6-7-17-18(12-16)24-11-1-10-23-17/h2-7,12H,1,8-11,13H2,(H,21,22).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide has a molecular weight of 377.89 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide is sourced from PubChem (CID 7976544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).