2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide

C16H20ClNO5S — CID 94480600

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCN(C(=O)Cc1cc(Cl)c2c(c1)OCCCO2)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20ClNO5S/c1-18(12-3-6-24(20,21)10-12)15(19)9-11-7-13(17)16-14(8-11)22-4-2-5-23-16/h7-8,12H,2-6,9-10H2,1H3/t12-/m1/s1
InChIKeyXKXCHIXCQMSXIT-GFCCVEGCSA-N
MW373.86 g/mol
LogP1.69
Rot. Bonds3

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide (PubChem CID 94480600) has the molecular formula C16H20ClNO5S and a molecular weight of 373.86 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
PubChem CID94480600
Molecular FormulaC16H20ClNO5S
Molecular Weight373.86 g/mol
Exact Mass373.08
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCN(C(=O)Cc1cc(Cl)c2c(c1)OCCCO2)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20ClNO5S/c1-18(12-3-6-24(20,21)10-12)15(19)9-11-7-13(17)16-14(8-11)22-4-2-5-23-16/h7-8,12H,2-6,9-10H2,1H3/t12-/m1/s1
InChIKeyXKXCHIXCQMSXIT-GFCCVEGCSA-N
XLogP1.69
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 51927498
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238233
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)acetamide
CID 113199424
(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-dioxothiolan-3-amine
CID 9113001
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661143
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-cyclopropylacetamide
CID 27005607
2-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238248
2-[4-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]phenyl]-N,N-dimethylacetamide
CID 55798255
2-(2-chloro-4-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110769973
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 93420574
2-(4-acetamidophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 17480753

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide (CID 94480600) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide is CN(C(=O)Cc1cc(Cl)c2c(c1)OCCCO2)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The InChIKey is XKXCHIXCQMSXIT-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20ClNO5S/c1-18(12-3-6-24(20,21)10-12)15(19)9-11-7-13(17)16-14(8-11)22-4-2-5-23-16/h7-8,12H,2-6,9-10H2,1H3/t12-/m1/s1.
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide has a molecular weight of 373.86 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide is sourced from PubChem (CID 94480600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).