N'-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide

C22H20ClN5O2S — CID 70069353

IUPACN'-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide
SMILESNC(=NCn1ccc(CNS(=O)(=O)c2ccc3ccc(Cl)cc3c2)n1)c1ccccc1
InChIInChI=1S/C22H20ClN5O2S/c23-19-8-6-16-7-9-21(13-18(16)12-19)31(29,30)26-14-20-10-11-28(27-20)15-25-22(24)17-4-2-1-3-5-17/h1-13,26H,14-15H2,(H2,24,25)
InChIKeyLYIQVQILNOQWIQ-UHFFFAOYSA-N
MW453.96 g/mol
LogP3.53
Rot. Bonds7

About N'-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide

N'-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide (PubChem CID 70069353) has the molecular formula C22H20ClN5O2S and a molecular weight of 453.96 g/mol. Its IUPAC name is N'-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide
PubChem CID70069353
Molecular FormulaC22H20ClN5O2S
Molecular Weight453.96 g/mol
Exact Mass453.10
IUPAC NameN'-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide
SMILESNC(=NCn1ccc(CNS(=O)(=O)c2ccc3ccc(Cl)cc3c2)n1)c1ccccc1
InChIInChI=1S/C22H20ClN5O2S/c23-19-8-6-16-7-9-21(13-18(16)12-19)31(29,30)26-14-20-10-11-28(27-20)15-25-22(24)17-4-2-1-3-5-17/h1-13,26H,14-15H2,(H2,24,25)
InChIKeyLYIQVQILNOQWIQ-UHFFFAOYSA-N
XLogP3.53
TPSA102.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N'-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of N'-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide (CID 70069353) is N'-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for N'-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide is NC(=NCn1ccc(CNS(=O)(=O)c2ccc3ccc(Cl)cc3c2)n1)c1ccccc1.
What is the InChIKey of N'-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide?
The InChIKey is LYIQVQILNOQWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2S/c23-19-8-6-16-7-9-21(13-18(16)12-19)31(29,30)26-14-20-10-11-28(27-20)15-25-22(24)17-4-2-1-3-5-17/h1-13,26H,14-15H2,(H2,24,25).
What are the key properties of N'-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide?
N'-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide has a molecular weight of 453.96 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 70069353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).