1,3-benzodioxol-5-yl 4-(azepan-1-ylsulfonyl)thiophene-2-carboxylate

C18H19NO6S2 — CID 6503460

IUPAC1,3-benzodioxol-5-yl 4-(azepan-1-ylsulfonyl)thiophene-2-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCCCCC2)cs1
InChIInChI=1S/C18H19NO6S2/c20-18(25-13-5-6-15-16(9-13)24-12-23-15)17-10-14(11-26-17)27(21,22)19-7-3-1-2-4-8-19/h5-6,9-11H,1-4,7-8,12H2
InChIKeyWPAXBLWGZGRXSF-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.26
Rot. Bonds4

About 1,3-benzodioxol-5-yl 4-(azepan-1-ylsulfonyl)thiophene-2-carboxylate

1,3-benzodioxol-5-yl 4-(azepan-1-ylsulfonyl)thiophene-2-carboxylate (PubChem CID 6503460) has the molecular formula C18H19NO6S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 4-(azepan-1-ylsulfonyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 4-(azepan-1-ylsulfonyl)thiophene-2-carboxylate
PubChem CID6503460
Molecular FormulaC18H19NO6S2
Molecular Weight409.49 g/mol
Exact Mass409.07
IUPAC Name1,3-benzodioxol-5-yl 4-(azepan-1-ylsulfonyl)thiophene-2-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCCCCC2)cs1
InChIInChI=1S/C18H19NO6S2/c20-18(25-13-5-6-15-16(9-13)24-12-23-15)17-10-14(11-26-17)27(21,22)19-7-3-1-2-4-8-19/h5-6,9-11H,1-4,7-8,12H2
InChIKeyWPAXBLWGZGRXSF-UHFFFAOYSA-N
XLogP3.26
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl 4-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 6503568
methyl 4-piperidin-1-ylsulfonylthiophene-2-carboxylate
CID 27245285
(3-benzamidophenyl) 4-piperidin-1-ylsulfonylthiophene-2-carboxylate
CID 1322539
1,3-benzodioxol-5-yl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 8766449
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 1252193
1,3-benzodioxol-5-yl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 43013495
4-piperidin-1-ylsulfonyl-N-propan-2-ylthiophene-2-carboxamide
CID 6503269
1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
CID 7377152
4-(azepan-1-ylsulfonyl)-N-methylthiophene-2-carboxamide
CID 6503439
1,3-benzodioxol-5-yl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 43013494
1,3-benzodioxol-5-yl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 7913415
[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
CID 110347021

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 4-(azepan-1-ylsulfonyl)thiophene-2-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl 4-(azepan-1-ylsulfonyl)thiophene-2-carboxylate (CID 6503460) is 1,3-benzodioxol-5-yl 4-(azepan-1-ylsulfonyl)thiophene-2-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 4-(azepan-1-ylsulfonyl)thiophene-2-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl 4-(azepan-1-ylsulfonyl)thiophene-2-carboxylate is O=C(Oc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCCCCC2)cs1.
What is the InChIKey of 1,3-benzodioxol-5-yl 4-(azepan-1-ylsulfonyl)thiophene-2-carboxylate?
The InChIKey is WPAXBLWGZGRXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S2/c20-18(25-13-5-6-15-16(9-13)24-12-23-15)17-10-14(11-26-17)27(21,22)19-7-3-1-2-4-8-19/h5-6,9-11H,1-4,7-8,12H2.
What are the key properties of 1,3-benzodioxol-5-yl 4-(azepan-1-ylsulfonyl)thiophene-2-carboxylate?
1,3-benzodioxol-5-yl 4-(azepan-1-ylsulfonyl)thiophene-2-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 4-(azepan-1-ylsulfonyl)thiophene-2-carboxylate is sourced from PubChem (CID 6503460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).