N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methylphenyl)sulfanylacetamide

C19H20ClNO3S — CID 40722996

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methylphenyl)sulfanylacetamide
SMILESCc1ccccc1SCC(=O)NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C19H20ClNO3S/c1-13-5-2-3-6-17(13)25-12-18(22)21-11-14-9-15(20)19-16(10-14)23-7-4-8-24-19/h2-3,5-6,9-10H,4,7-8,11-12H2,1H3,(H,21,22)
InChIKeyYSAYZBMUANNCGH-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.22
Rot. Bonds5

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methylphenyl)sulfanylacetamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methylphenyl)sulfanylacetamide (PubChem CID 40722996) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methylphenyl)sulfanylacetamide
PubChem CID40722996
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methylphenyl)sulfanylacetamide
SMILESCc1ccccc1SCC(=O)NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C19H20ClNO3S/c1-13-5-2-3-6-17(13)25-12-18(22)21-11-14-9-15(20)19-16(10-14)23-7-4-8-24-19/h2-3,5-6,9-10H,4,7-8,11-12H2,1H3,(H,21,22)
InChIKeyYSAYZBMUANNCGH-UHFFFAOYSA-N
XLogP4.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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]-2-(4-methylphenyl)sulfanylacetamide
CID 78867733
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide
CID 9291386
2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide
CID 9405474
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17458421
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 9048898
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9405641
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 78867432
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide
CID 55395257
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 31739509
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylbenzamide
CID 9048872
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-nitrophenyl)acetamide
CID 31557122

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methylphenyl)sulfanylacetamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methylphenyl)sulfanylacetamide (CID 40722996) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methylphenyl)sulfanylacetamide is Cc1ccccc1SCC(=O)NCc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methylphenyl)sulfanylacetamide?
The InChIKey is YSAYZBMUANNCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-13-5-2-3-6-17(13)25-12-18(22)21-11-14-9-15(20)19-16(10-14)23-7-4-8-24-19/h2-3,5-6,9-10H,4,7-8,11-12H2,1H3,(H,21,22).
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methylphenyl)sulfanylacetamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methylphenyl)sulfanylacetamide has a molecular weight of 377.89 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 40722996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).