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

C21H25N3O4S — CID 8913492

IUPAC2-(2-methylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESCc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C21H25N3O4S/c1-16-8-4-5-11-19(16)28-15-21(25)23-17-9-7-10-18(14-17)29(26,27)24-20-12-3-2-6-13-22-20/h4-5,7-11,14H,2-3,6,12-13,15H2,1H3,(H,22,24)(H,23,25)
InChIKeyAUFJXBPLZKGVMX-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.26
Rot. Bonds6

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

2-(2-methylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (PubChem CID 8913492) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-(2-methylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-methylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
PubChem CID8913492
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name2-(2-methylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESCc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C21H25N3O4S/c1-16-8-4-5-11-19(16)28-15-21(25)23-17-9-7-10-18(14-17)29(26,27)24-20-12-3-2-6-13-22-20/h4-5,7-11,14H,2-3,6,12-13,15H2,1H3,(H,22,24)(H,23,25)
InChIKeyAUFJXBPLZKGVMX-UHFFFAOYSA-N
XLogP3.26
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-(2-methylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (CID 8913492) is 2-(2-methylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-(2-methylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-(2-methylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is Cc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1.
What is the InChIKey of 2-(2-methylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The InChIKey is AUFJXBPLZKGVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-16-8-4-5-11-19(16)28-15-21(25)23-17-9-7-10-18(14-17)29(26,27)24-20-12-3-2-6-13-22-20/h4-5,7-11,14H,2-3,6,12-13,15H2,1H3,(H,22,24)(H,23,25).
What are the key properties of 2-(2-methylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
2-(2-methylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide has a molecular weight of 415.52 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 8913492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).