4-(2,5-dimethoxyphenyl)sulfonyl-1,4-oxazepane

C13H19NO5S — CID 4987826

IUPAC4-(2,5-dimethoxyphenyl)sulfonyl-1,4-oxazepane
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCCOCC2)c1
InChIInChI=1S/C13H19NO5S/c1-17-11-4-5-12(18-2)13(10-11)20(15,16)14-6-3-8-19-9-7-14/h4-5,10H,3,6-9H2,1-2H3
InChIKeyBCSMAPNZEGVYGM-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.11
Rot. Bonds4

About 4-(2,5-dimethoxyphenyl)sulfonyl-1,4-oxazepane

4-(2,5-dimethoxyphenyl)sulfonyl-1,4-oxazepane (PubChem CID 4987826) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)sulfonyl-1,4-oxazepane.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)sulfonyl-1,4-oxazepane
PubChem CID4987826
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name4-(2,5-dimethoxyphenyl)sulfonyl-1,4-oxazepane
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCCOCC2)c1
InChIInChI=1S/C13H19NO5S/c1-17-11-4-5-12(18-2)13(10-11)20(15,16)14-6-3-8-19-9-7-14/h4-5,10H,3,6-9H2,1-2H3
InChIKeyBCSMAPNZEGVYGM-UHFFFAOYSA-N
XLogP1.11
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,5-dimethoxyphenyl)sulfonyl-1,3-oxazinane
CID 110739698
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4-(5-chloro-2-methoxyphenyl)sulfonylmorpholine
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4-(2,5-dimethoxyphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721462
[4-(2,5-dimethoxyphenyl)sulfonylmorpholin-2-yl]methanamine
CID 114398431
4-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine
CID 27477893
4-[2-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]morpholine
CID 113073742
4-[4-(4-methoxy-2-morpholin-4-ylsulfonylphenyl)phenyl]sulfonylmorpholine
CID 71671443
2-(4-methoxy-3-morpholin-4-ylsulfonylanilino)-N-(4-methoxyphenyl)acetamide
CID 4289049
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CID 3853607
4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]sulfonylaniline
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CID 760766

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)sulfonyl-1,4-oxazepane?
The IUPAC name of 4-(2,5-dimethoxyphenyl)sulfonyl-1,4-oxazepane (CID 4987826) is 4-(2,5-dimethoxyphenyl)sulfonyl-1,4-oxazepane.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)sulfonyl-1,4-oxazepane?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)sulfonyl-1,4-oxazepane is COc1ccc(OC)c(S(=O)(=O)N2CCCOCC2)c1.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)sulfonyl-1,4-oxazepane?
The InChIKey is BCSMAPNZEGVYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-17-11-4-5-12(18-2)13(10-11)20(15,16)14-6-3-8-19-9-7-14/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 4-(2,5-dimethoxyphenyl)sulfonyl-1,4-oxazepane?
4-(2,5-dimethoxyphenyl)sulfonyl-1,4-oxazepane has a molecular weight of 301.36 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)sulfonyl-1,4-oxazepane is sourced from PubChem (CID 4987826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).