1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate

C21H23NO6S — CID 7377152

IUPAC1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(OCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H23NO6S/c23-21(26-14-16-5-10-19-20(13-16)28-15-27-19)17-6-8-18(9-7-17)29(24,25)22-11-3-1-2-4-12-22/h5-10,13H,1-4,11-12,14-15H2
InChIKeyCZFIFMXZSYNPMW-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.34
Rot. Bonds5

About 1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate

1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 7377152) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID7377152
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(OCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H23NO6S/c23-21(26-14-16-5-10-19-20(13-16)28-15-27-19)17-6-8-18(9-7-17)29(24,25)22-11-3-1-2-4-12-22/h5-10,13H,1-4,11-12,14-15H2
InChIKeyCZFIFMXZSYNPMW-UHFFFAOYSA-N
XLogP3.34
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557835
(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2556899
(4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557889
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4233305
(3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2630914
(4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673301
(2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557893
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 26911264
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 1252193
1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
CID 7891886
1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate
CID 6459912
(2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 7767619

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate (CID 7377152) is 1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate is O=C(OCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is CZFIFMXZSYNPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c23-21(26-14-16-5-10-19-20(13-16)28-15-27-19)17-6-8-18(9-7-17)29(24,25)22-11-3-1-2-4-12-22/h5-10,13H,1-4,11-12,14-15H2.
What are the key properties of 1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate?
1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 417.48 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 7377152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).