1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride

C15H25ClN2O4S — CID 119963332

IUPAC1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
SMILESCCOc1ccc(S(=O)(=O)N2CCCNCC2)cc1OCC.Cl
InChIInChI=1S/C15H24N2O4S.ClH/c1-3-20-14-7-6-13(12-15(14)21-4-2)22(18,19)17-10-5-8-16-9-11-17;/h6-7,12,16H,3-5,8-11H2,1-2H3;1H
InChIKeyGFEQPCGRVWJTBA-UHFFFAOYSA-N
MW364.90 g/mol
LogP1.89
Rot. Bonds6

About 1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride

1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride (PubChem CID 119963332) has the molecular formula C15H25ClN2O4S and a molecular weight of 364.90 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
PubChem CID119963332
Molecular FormulaC15H25ClN2O4S
Molecular Weight364.90 g/mol
Exact Mass364.12
IUPAC Name1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
SMILESCCOc1ccc(S(=O)(=O)N2CCCNCC2)cc1OCC.Cl
InChIInChI=1S/C15H24N2O4S.ClH/c1-3-20-14-7-6-13(12-15(14)21-4-2)22(18,19)17-10-5-8-16-9-11-17;/h6-7,12,16H,3-5,8-11H2,1-2H3;1H
InChIKeyGFEQPCGRVWJTBA-UHFFFAOYSA-N
XLogP1.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane
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1-(3-bromo-4-ethoxyphenyl)sulfonylpiperazine
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1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
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1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
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CID 119963409
1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine
CID 9266602
(2R,6R)-4-(3,4-diethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 9185875
1-(3-ethoxy-4-fluorophenyl)sulfonylazepane
CID 935230
1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 45445124
5-(1,4-diazepan-1-ylsulfonyl)-2-methoxy-N-methylbenzamide;hydrochloride
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1-[4-(4-ethoxyphenoxy)phenyl]sulfonylpiperazine
CID 4738891

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride?
The IUPAC name of 1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride (CID 119963332) is 1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride is CCOc1ccc(S(=O)(=O)N2CCCNCC2)cc1OCC.Cl.
What is the InChIKey of 1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride?
The InChIKey is GFEQPCGRVWJTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S.ClH/c1-3-20-14-7-6-13(12-15(14)21-4-2)22(18,19)17-10-5-8-16-9-11-17;/h6-7,12,16H,3-5,8-11H2,1-2H3;1H.
What are the key properties of 1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride?
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride has a molecular weight of 364.90 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride is sourced from PubChem (CID 119963332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).