N-[[3-(methylsulfamoyl)phenyl]methyl]azepane-1-carboxamide

C15H23N3O3S — CID 51084559

IUPACN-[[3-(methylsulfamoyl)phenyl]methyl]azepane-1-carboxamide
SMILESCNS(=O)(=O)c1cccc(CNC(=O)N2CCCCCC2)c1
InChIInChI=1S/C15H23N3O3S/c1-16-22(20,21)14-8-6-7-13(11-14)12-17-15(19)18-9-4-2-3-5-10-18/h6-8,11,16H,2-5,9-10,12H2,1H3,(H,17,19)
InChIKeyLQJFNYAKEGVFBX-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.68
Rot. Bonds4

About N-[[3-(methylsulfamoyl)phenyl]methyl]azepane-1-carboxamide

N-[[3-(methylsulfamoyl)phenyl]methyl]azepane-1-carboxamide (PubChem CID 51084559) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is N-[[3-(methylsulfamoyl)phenyl]methyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-(methylsulfamoyl)phenyl]methyl]azepane-1-carboxamide
PubChem CID51084559
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC NameN-[[3-(methylsulfamoyl)phenyl]methyl]azepane-1-carboxamide
SMILESCNS(=O)(=O)c1cccc(CNC(=O)N2CCCCCC2)c1
InChIInChI=1S/C15H23N3O3S/c1-16-22(20,21)14-8-6-7-13(11-14)12-17-15(19)18-9-4-2-3-5-10-18/h6-8,11,16H,2-5,9-10,12H2,1H3,(H,17,19)
InChIKeyLQJFNYAKEGVFBX-UHFFFAOYSA-N
XLogP1.68
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(methylsulfamoyl)phenyl]methyl]azepane-1-carboxamide?
The IUPAC name of N-[[3-(methylsulfamoyl)phenyl]methyl]azepane-1-carboxamide (CID 51084559) is N-[[3-(methylsulfamoyl)phenyl]methyl]azepane-1-carboxamide.
What is the SMILES notation for N-[[3-(methylsulfamoyl)phenyl]methyl]azepane-1-carboxamide?
The canonical SMILES for N-[[3-(methylsulfamoyl)phenyl]methyl]azepane-1-carboxamide is CNS(=O)(=O)c1cccc(CNC(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[[3-(methylsulfamoyl)phenyl]methyl]azepane-1-carboxamide?
The InChIKey is LQJFNYAKEGVFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-16-22(20,21)14-8-6-7-13(11-14)12-17-15(19)18-9-4-2-3-5-10-18/h6-8,11,16H,2-5,9-10,12H2,1H3,(H,17,19).
What are the key properties of N-[[3-(methylsulfamoyl)phenyl]methyl]azepane-1-carboxamide?
N-[[3-(methylsulfamoyl)phenyl]methyl]azepane-1-carboxamide has a molecular weight of 325.43 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(methylsulfamoyl)phenyl]methyl]azepane-1-carboxamide is sourced from PubChem (CID 51084559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).