[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] thiophene-2-carboxylate

C19H21N3O5S2 — CID 5042170

IUPAC[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C19H21N3O5S2/c23-18(13-27-19(24)16-8-5-11-28-16)21-14-6-4-7-15(12-14)29(25,26)22-17-9-2-1-3-10-20-17/h4-8,11-12H,1-3,9-10,13H2,(H,20,22)(H,21,23)
InChIKeyOGFJNSUANXZWOE-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.79
Rot. Bonds6

About [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] thiophene-2-carboxylate

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] thiophene-2-carboxylate (PubChem CID 5042170) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] thiophene-2-carboxylate
PubChem CID5042170
Molecular FormulaC19H21N3O5S2
Molecular Weight435.53 g/mol
Exact Mass435.09
IUPAC Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C19H21N3O5S2/c23-18(13-27-19(24)16-8-5-11-28-16)21-14-6-4-7-15(12-14)29(25,26)22-17-9-2-1-3-10-20-17/h4-8,11-12H,1-3,9-10,13H2,(H,20,22)(H,21,23)
InChIKeyOGFJNSUANXZWOE-UHFFFAOYSA-N
XLogP2.79
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] thiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] thiophene-2-carboxylate (CID 5042170) is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] thiophene-2-carboxylate is O=C(COC(=O)c1cccs1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1.
What is the InChIKey of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] thiophene-2-carboxylate?
The InChIKey is OGFJNSUANXZWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S2/c23-18(13-27-19(24)16-8-5-11-28-16)21-14-6-4-7-15(12-14)29(25,26)22-17-9-2-1-3-10-20-17/h4-8,11-12H,1-3,9-10,13H2,(H,20,22)(H,21,23).
What are the key properties of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] thiophene-2-carboxylate?
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] thiophene-2-carboxylate has a molecular weight of 435.53 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] thiophene-2-carboxylate is sourced from PubChem (CID 5042170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).