4-(2-ethoxyphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide

C24H31N3O5S — CID 26267069

IUPAC4-(2-ethoxyphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide
SMILESCCOc1ccccc1OCCCC(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIInChI=1S/C24H31N3O5S/c1-2-31-21-9-5-6-10-22(21)32-18-8-12-24(28)26-19-13-15-20(16-14-19)33(29,30)27-23-11-4-3-7-17-25-23/h5-6,9-10,13-16H,2-4,7-8,11-12,17-18H2,1H3,(H,25,27)(H,26,28)
InChIKeyTXCZCUOJHWJACH-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.13
Rot. Bonds10

About 4-(2-ethoxyphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide

4-(2-ethoxyphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide (PubChem CID 26267069) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is 4-(2-ethoxyphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(2-ethoxyphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide
PubChem CID26267069
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name4-(2-ethoxyphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide
SMILESCCOc1ccccc1OCCCC(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIInChI=1S/C24H31N3O5S/c1-2-31-21-9-5-6-10-22(21)32-18-8-12-24(28)26-19-13-15-20(16-14-19)33(29,30)27-23-11-4-3-7-17-25-23/h5-6,9-10,13-16H,2-4,7-8,11-12,17-18H2,1H3,(H,25,27)(H,26,28)
InChIKeyTXCZCUOJHWJACH-UHFFFAOYSA-N
XLogP4.13
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-oxo-4-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
CID 9089335
2-(2-methylphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 2711258
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 9343822
2-[methyl(methylsulfonyl)amino]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55605712
(3R)-3-acetamido-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 26539334
2-(2-amino-2-oxoethoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 24524404
3-(4-butoxy-3-ethoxyphenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 19236968
2-naphthalen-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 26267039
2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide
CID 46511362
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 2324236
ethyl 4-oxo-4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
CID 9086897
methyl 4-[4-(2-ethoxyphenoxy)butanoylamino]benzoate
CID 7901202

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide?
The IUPAC name of 4-(2-ethoxyphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide (CID 26267069) is 4-(2-ethoxyphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide.
What is the SMILES notation for 4-(2-ethoxyphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide?
The canonical SMILES for 4-(2-ethoxyphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide is CCOc1ccccc1OCCCC(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1.
What is the InChIKey of 4-(2-ethoxyphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide?
The InChIKey is TXCZCUOJHWJACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-2-31-21-9-5-6-10-22(21)32-18-8-12-24(28)26-19-13-15-20(16-14-19)33(29,30)27-23-11-4-3-7-17-25-23/h5-6,9-10,13-16H,2-4,7-8,11-12,17-18H2,1H3,(H,25,27)(H,26,28).
What are the key properties of 4-(2-ethoxyphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide?
4-(2-ethoxyphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide has a molecular weight of 473.60 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide is sourced from PubChem (CID 26267069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).