5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylmethyl)-2-methoxypyridine

C16H17NO5S — CID 167911993

IUPAC5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylmethyl)-2-methoxypyridine
SMILESCOc1ccc(CS(=O)(=O)c2ccc3c(c2)OCCCO3)cn1
InChIInChI=1S/C16H17NO5S/c1-20-16-6-3-12(10-17-16)11-23(18,19)13-4-5-14-15(9-13)22-8-2-7-21-14/h3-6,9-10H,2,7-8,11H2,1H3
InChIKeyJJFWYDIOUWNZCA-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.23
Rot. Bonds4

About 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylmethyl)-2-methoxypyridine

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylmethyl)-2-methoxypyridine (PubChem CID 167911993) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylmethyl)-2-methoxypyridine.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylmethyl)-2-methoxypyridine
PubChem CID167911993
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylmethyl)-2-methoxypyridine
SMILESCOc1ccc(CS(=O)(=O)c2ccc3c(c2)OCCCO3)cn1
InChIInChI=1S/C16H17NO5S/c1-20-16-6-3-12(10-17-16)11-23(18,19)13-4-5-14-15(9-13)22-8-2-7-21-14/h3-6,9-10H,2,7-8,11H2,1H3
InChIKeyJJFWYDIOUWNZCA-UHFFFAOYSA-N
XLogP2.23
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylmethyl)-2-methoxypyridine?
The IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylmethyl)-2-methoxypyridine (CID 167911993) is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylmethyl)-2-methoxypyridine.
What is the SMILES notation for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylmethyl)-2-methoxypyridine?
The canonical SMILES for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylmethyl)-2-methoxypyridine is COc1ccc(CS(=O)(=O)c2ccc3c(c2)OCCCO3)cn1.
What is the InChIKey of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylmethyl)-2-methoxypyridine?
The InChIKey is JJFWYDIOUWNZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-20-16-6-3-12(10-17-16)11-23(18,19)13-4-5-14-15(9-13)22-8-2-7-21-14/h3-6,9-10H,2,7-8,11H2,1H3.
What are the key properties of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylmethyl)-2-methoxypyridine?
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylmethyl)-2-methoxypyridine has a molecular weight of 335.38 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylmethyl)-2-methoxypyridine is sourced from PubChem (CID 167911993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).