[2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate

C19H22N2O6S2 — CID 25045245

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(OCC(=O)N1CCCCCC1)c1cc(NS(=O)(=O)c2cccs2)ccc1O
InChIInChI=1S/C19H22N2O6S2/c22-16-8-7-14(20-29(25,26)18-6-5-11-28-18)12-15(16)19(24)27-13-17(23)21-9-3-1-2-4-10-21/h5-8,11-12,20,22H,1-4,9-10,13H2
InChIKeyIJGIVQAWMPZMNT-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.81
Rot. Bonds6

About [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate

[2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 25045245) has the molecular formula C19H22N2O6S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID25045245
Molecular FormulaC19H22N2O6S2
Molecular Weight438.53 g/mol
Exact Mass438.09
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(OCC(=O)N1CCCCCC1)c1cc(NS(=O)(=O)c2cccs2)ccc1O
InChIInChI=1S/C19H22N2O6S2/c22-16-8-7-14(20-29(25,26)18-6-5-11-28-18)12-15(16)19(24)27-13-17(23)21-9-3-1-2-4-10-21/h5-8,11-12,20,22H,1-4,9-10,13H2
InChIKeyIJGIVQAWMPZMNT-UHFFFAOYSA-N
XLogP2.81
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate
CID 41305756
[2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
CID 25035059
[2-oxo-2-(4-phenylphenyl)ethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
CID 25041776
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
CID 25041255
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 24530687
(2-oxo-2-piperidin-1-ylethyl) 2-hydroxy-5-methoxybenzoate
CID 7442206
N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazin-1-yl]ethyl]phenyl]thiophene-2-sulfonamide
CID 55814844
N-[3-hydroxy-4-(3-methylpiperidine-1-carbonyl)phenyl]thiophene-2-sulfonamide
CID 78847493
[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
CID 4157813
[2-oxo-2-(4-phenylphenyl)ethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate
CID 25042549
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 2642115
(2-oxo-2-piperidin-1-ylethyl) thiophene-2-carboxylate
CID 2356154

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate (CID 25045245) is [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate is O=C(OCC(=O)N1CCCCCC1)c1cc(NS(=O)(=O)c2cccs2)ccc1O.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is IJGIVQAWMPZMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S2/c22-16-8-7-14(20-29(25,26)18-6-5-11-28-18)12-15(16)19(24)27-13-17(23)21-9-3-1-2-4-10-21/h5-8,11-12,20,22H,1-4,9-10,13H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate?
[2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 438.53 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 25045245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).