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

C15H24N2O4S — CID 119963333

IUPAC1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane
SMILESCCOc1ccc(S(=O)(=O)N2CCCNCC2)cc1OCC
InChIInChI=1S/C15H24N2O4S/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
InChIKeyCVKMBDOHGDIXAZ-UHFFFAOYSA-N
MW328.43 g/mol
LogP1.47
Rot. Bonds6

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

1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane (PubChem CID 119963333) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane
PubChem CID119963333
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Name1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane
SMILESCCOc1ccc(S(=O)(=O)N2CCCNCC2)cc1OCC
InChIInChI=1S/C15H24N2O4S/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
InChIKeyCVKMBDOHGDIXAZ-UHFFFAOYSA-N
XLogP1.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963332
1-(3-bromo-4-ethoxyphenyl)sulfonylpiperazine
CID 119961758
1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 120999396
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-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963163
1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride
CID 119963555
1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 45445124
1-[4-(4-ethoxyphenoxy)phenyl]sulfonylpiperazine
CID 4738891
N-[1-(3,4-diethoxyphenyl)sulfonylpiperidin-4-yl]methanesulfonamide
CID 24678943
1-(2-chlorophenyl)-4-(3,4-diethoxyphenyl)sulfonylpiperazine
CID 9030930

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane (CID 119963333) is 1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane is CCOc1ccc(S(=O)(=O)N2CCCNCC2)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane?
The InChIKey is CVKMBDOHGDIXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S/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.
What are the key properties of 1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane?
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane has a molecular weight of 328.43 g/mol, XLogP of 1.47, 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 is sourced from PubChem (CID 119963333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).