(2-oxo-2-thiophen-2-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate

C19H21NO5S2 — CID 2557954

IUPAC(2-oxo-2-thiophen-2-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(OCC(=O)c1cccs1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H21NO5S2/c21-17(18-6-5-13-26-18)14-25-19(22)15-7-9-16(10-8-15)27(23,24)20-11-3-1-2-4-12-20/h5-10,13H,1-4,11-12,14H2
InChIKeyKHUZAXHDHIJAAA-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.35
Rot. Bonds6

About (2-oxo-2-thiophen-2-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate

(2-oxo-2-thiophen-2-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 2557954) has the molecular formula C19H21NO5S2 and a molecular weight of 407.51 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID2557954
Molecular FormulaC19H21NO5S2
Molecular Weight407.51 g/mol
Exact Mass407.09
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(OCC(=O)c1cccs1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H21NO5S2/c21-17(18-6-5-13-26-18)14-25-19(22)15-7-9-16(10-8-15)27(23,24)20-11-3-1-2-4-12-20/h5-10,13H,1-4,11-12,14H2
InChIKeyKHUZAXHDHIJAAA-UHFFFAOYSA-N
XLogP3.35
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-oxo-2-thiophen-2-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2600741
[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 8631773
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 5116295
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
[2-(3-bromophenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23912244
(4-oxo-4-thiophen-2-ylbutyl) 3-piperidin-1-ylsulfonylbenzoate
CID 7700197
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7604785
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4803223
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310257

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate (CID 2557954) is (2-oxo-2-thiophen-2-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate is O=C(OCC(=O)c1cccs1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is KHUZAXHDHIJAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S2/c21-17(18-6-5-13-26-18)14-25-19(22)15-7-9-16(10-8-15)27(23,24)20-11-3-1-2-4-12-20/h5-10,13H,1-4,11-12,14H2.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate?
(2-oxo-2-thiophen-2-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 407.51 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2557954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).