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

C18H25N3O5S — CID 9089335

IUPACethyl 4-oxo-4-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIInChI=1S/C18H25N3O5S/c1-2-26-18(23)12-11-17(22)20-14-7-9-15(10-8-14)27(24,25)21-16-6-4-3-5-13-19-16/h7-10H,2-6,11-13H2,1H3,(H,19,21)(H,20,22)
InChIKeyGEZLXJVUUGUEHI-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.22
Rot. Bonds7

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

ethyl 4-oxo-4-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate (PubChem CID 9089335) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl 4-oxo-4-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
PubChem CID9089335
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Nameethyl 4-oxo-4-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIInChI=1S/C18H25N3O5S/c1-2-26-18(23)12-11-17(22)20-14-7-9-15(10-8-14)27(24,25)21-16-6-4-3-5-13-19-16/h7-10H,2-6,11-13H2,1H3,(H,19,21)(H,20,22)
InChIKeyGEZLXJVUUGUEHI-UHFFFAOYSA-N
XLogP2.22
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-oxo-4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
CID 9086897
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 9343822
4-(2-ethoxyphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide
CID 26267069
2-[methyl(methylsulfonyl)amino]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55605712
2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide
CID 46511362
2-(2-methylphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 2711258
ethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate
CID 30179824
(3R)-3-acetamido-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 26539334
[2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3,5-diacetamidobenzoate
CID 24818092
2-(2,3-dihydro-1H-inden-5-yl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 8574005
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 98201302
4-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 3899892

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate?
The IUPAC name of ethyl 4-oxo-4-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate (CID 9089335) is ethyl 4-oxo-4-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate is CCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1.
What is the InChIKey of ethyl 4-oxo-4-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate?
The InChIKey is GEZLXJVUUGUEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-2-26-18(23)12-11-17(22)20-14-7-9-15(10-8-14)27(24,25)21-16-6-4-3-5-13-19-16/h7-10H,2-6,11-13H2,1H3,(H,19,21)(H,20,22).
What are the key properties of ethyl 4-oxo-4-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate?
ethyl 4-oxo-4-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate has a molecular weight of 395.48 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate is sourced from PubChem (CID 9089335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).