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

C18H27N3O3S — CID 25163766

IUPACN-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]hexanamide
SMILESCCCCCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C18H27N3O3S/c1-2-3-5-12-18(22)20-15-9-8-10-16(14-15)25(23,24)21-17-11-6-4-7-13-19-17/h8-10,14H,2-7,11-13H2,1H3,(H,19,21)(H,20,22)
InChIKeyOANPAKQUVJOFPN-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.46
Rot. Bonds7

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

N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]hexanamide (PubChem CID 25163766) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]hexanamide.

Molecular Properties

Compound NameN-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]hexanamide
PubChem CID25163766
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC NameN-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]hexanamide
SMILESCCCCCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C18H27N3O3S/c1-2-3-5-12-18(22)20-15-9-8-10-16(14-15)25(23,24)21-17-11-6-4-7-13-19-17/h8-10,14H,2-7,11-13H2,1H3,(H,19,21)(H,20,22)
InChIKeyOANPAKQUVJOFPN-UHFFFAOYSA-N
XLogP3.46
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]hexanamide?
The IUPAC name of N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]hexanamide (CID 25163766) is N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]hexanamide.
What is the SMILES notation for N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]hexanamide?
The canonical SMILES for N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]hexanamide is CCCCCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1.
What is the InChIKey of N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]hexanamide?
The InChIKey is OANPAKQUVJOFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-2-3-5-12-18(22)20-15-9-8-10-16(14-15)25(23,24)21-17-11-6-4-7-13-19-17/h8-10,14H,2-7,11-13H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]hexanamide?
N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]hexanamide has a molecular weight of 365.50 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]hexanamide is sourced from PubChem (CID 25163766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).