1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride

C15H25ClN2O4S — CID 119963555

IUPAC1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride
SMILESCCOCCOc1ccc(S(=O)(=O)N2CCCNCC2)cc1.Cl
InChIInChI=1S/C15H24N2O4S.ClH/c1-2-20-12-13-21-14-4-6-15(7-5-14)22(18,19)17-10-3-8-16-9-11-17;/h4-7,16H,2-3,8-13H2,1H3;1H
InChIKeyXBZLCADEUCZKPP-UHFFFAOYSA-N
MW364.90 g/mol
LogP1.51
Rot. Bonds7

About 1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride

1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride (PubChem CID 119963555) has the molecular formula C15H25ClN2O4S and a molecular weight of 364.90 g/mol. Its IUPAC name is 1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride
PubChem CID119963555
Molecular FormulaC15H25ClN2O4S
Molecular Weight364.90 g/mol
Exact Mass364.12
IUPAC Name1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride
SMILESCCOCCOc1ccc(S(=O)(=O)N2CCCNCC2)cc1.Cl
InChIInChI=1S/C15H24N2O4S.ClH/c1-2-20-12-13-21-14-4-6-15(7-5-14)22(18,19)17-10-3-8-16-9-11-17;/h4-7,16H,2-3,8-13H2,1H3;1H
InChIKeyXBZLCADEUCZKPP-UHFFFAOYSA-N
XLogP1.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-pentoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963409
1-[4-(4-ethoxyphenoxy)phenyl]sulfonylpiperazine
CID 4738891
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride
CID 119963371
1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-N-methylpiperidin-4-amine
CID 119980269
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963332
1-(4-propoxyphenyl)sulfonylpyrrolidine
CID 60755176
1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 120999396
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane
CID 119963333
(3R)-1-[4-(2-ethoxyethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962827
1-[1-[4-(2-ethoxyethoxy)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984624
1-[4-(2-methylpropoxy)phenyl]sulfonylpiperazine
CID 43362237
[1-[4-(2-ethoxyethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972213

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride?
The IUPAC name of 1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride (CID 119963555) is 1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride is CCOCCOc1ccc(S(=O)(=O)N2CCCNCC2)cc1.Cl.
What is the InChIKey of 1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride?
The InChIKey is XBZLCADEUCZKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S.ClH/c1-2-20-12-13-21-14-4-6-15(7-5-14)22(18,19)17-10-3-8-16-9-11-17;/h4-7,16H,2-3,8-13H2,1H3;1H.
What are the key properties of 1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride?
1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride has a molecular weight of 364.90 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride is sourced from PubChem (CID 119963555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).