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

C22H27N3O4S — CID 25163699

IUPAC2-(2-ethylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESCCc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C22H27N3O4S/c1-2-17-9-5-6-12-20(17)29-16-22(26)24-18-10-8-11-19(15-18)30(27,28)25-21-13-4-3-7-14-23-21/h5-6,8-12,15H,2-4,7,13-14,16H2,1H3,(H,23,25)(H,24,26)
InChIKeyIYDCVVQGMVHEQP-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.52
Rot. Bonds7

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

2-(2-ethylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (PubChem CID 25163699) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-(2-ethylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-ethylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
PubChem CID25163699
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name2-(2-ethylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESCCc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C22H27N3O4S/c1-2-17-9-5-6-12-20(17)29-16-22(26)24-18-10-8-11-19(15-18)30(27,28)25-21-13-4-3-7-14-23-21/h5-6,8-12,15H,2-4,7,13-14,16H2,1H3,(H,23,25)(H,24,26)
InChIKeyIYDCVVQGMVHEQP-UHFFFAOYSA-N
XLogP3.52
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-(2-ethylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (CID 25163699) is 2-(2-ethylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-(2-ethylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-(2-ethylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is CCc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1.
What is the InChIKey of 2-(2-ethylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The InChIKey is IYDCVVQGMVHEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-2-17-9-5-6-12-20(17)29-16-22(26)24-18-10-8-11-19(15-18)30(27,28)25-21-13-4-3-7-14-23-21/h5-6,8-12,15H,2-4,7,13-14,16H2,1H3,(H,23,25)(H,24,26).
What are the key properties of 2-(2-ethylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
2-(2-ethylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide has a molecular weight of 429.54 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 25163699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).