4-[2-(butylsulfonylamino)phenoxy]benzenecarboximidamide

C17H21N3O3S — CID 155523607

IUPAC4-[2-(butylsulfonylamino)phenoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2ccccc2NS(=O)(=O)CCCC)cc1
InChIInChI=1S/C17H21N3O3S/c1-2-3-12-24(21,22)20-15-6-4-5-7-16(15)23-14-10-8-13(9-11-14)17(18)19/h4-11,20H,2-3,12H2,1H3,(H3,18,19)
InChIKeyWYBOCAJUVKYLNS-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.30
Rot. Bonds8

About 4-[2-(butylsulfonylamino)phenoxy]benzenecarboximidamide

4-[2-(butylsulfonylamino)phenoxy]benzenecarboximidamide (PubChem CID 155523607) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-[2-(butylsulfonylamino)phenoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-(butylsulfonylamino)phenoxy]benzenecarboximidamide
PubChem CID155523607
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name4-[2-(butylsulfonylamino)phenoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2ccccc2NS(=O)(=O)CCCC)cc1
InChIInChI=1S/C17H21N3O3S/c1-2-3-12-24(21,22)20-15-6-4-5-7-16(15)23-14-10-8-13(9-11-14)17(18)19/h4-11,20H,2-3,12H2,1H3,(H3,18,19)
InChIKeyWYBOCAJUVKYLNS-UHFFFAOYSA-N
XLogP3.30
TPSA105.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(butylsulfonylamino)phenoxy]benzenecarboximidamide?
The IUPAC name of 4-[2-(butylsulfonylamino)phenoxy]benzenecarboximidamide (CID 155523607) is 4-[2-(butylsulfonylamino)phenoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[2-(butylsulfonylamino)phenoxy]benzenecarboximidamide?
The canonical SMILES for 4-[2-(butylsulfonylamino)phenoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Oc2ccccc2NS(=O)(=O)CCCC)cc1.
What is the InChIKey of 4-[2-(butylsulfonylamino)phenoxy]benzenecarboximidamide?
The InChIKey is WYBOCAJUVKYLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-2-3-12-24(21,22)20-15-6-4-5-7-16(15)23-14-10-8-13(9-11-14)17(18)19/h4-11,20H,2-3,12H2,1H3,(H3,18,19).
What are the key properties of 4-[2-(butylsulfonylamino)phenoxy]benzenecarboximidamide?
4-[2-(butylsulfonylamino)phenoxy]benzenecarboximidamide has a molecular weight of 347.44 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylsulfonylamino)phenoxy]benzenecarboximidamide is sourced from PubChem (CID 155523607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).