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

C22H20ClN5O2S — CID 70069609

IUPAC3-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Cn2ccc(CNS(=O)(=O)c3ccc4ccc(Cl)cc4c3)n2)c1
InChIInChI=1S/C22H20ClN5O2S/c23-19-6-4-16-5-7-21(12-18(16)11-19)31(29,30)26-13-20-8-9-28(27-20)14-15-2-1-3-17(10-15)22(24)25/h1-12,26H,13-14H2,(H3,24,25)
InChIKeyKOVMONTVYDUEIP-UHFFFAOYSA-N
MW453.96 g/mol
LogP3.50
Rot. Bonds7

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

3-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide (PubChem CID 70069609) has the molecular formula C22H20ClN5O2S and a molecular weight of 453.96 g/mol. Its IUPAC name is 3-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide
PubChem CID70069609
Molecular FormulaC22H20ClN5O2S
Molecular Weight453.96 g/mol
Exact Mass453.10
IUPAC Name3-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Cn2ccc(CNS(=O)(=O)c3ccc4ccc(Cl)cc4c3)n2)c1
InChIInChI=1S/C22H20ClN5O2S/c23-19-6-4-16-5-7-21(12-18(16)11-19)31(29,30)26-13-20-8-9-28(27-20)14-15-2-1-3-17(10-15)22(24)25/h1-12,26H,13-14H2,(H3,24,25)
InChIKeyKOVMONTVYDUEIP-UHFFFAOYSA-N
XLogP3.50
TPSA113.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 53.50
H-Bond Donors ≤ 53
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 3-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide (CID 70069609) is 3-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(Cn2ccc(CNS(=O)(=O)c3ccc4ccc(Cl)cc4c3)n2)c1.
What is the InChIKey of 3-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide?
The InChIKey is KOVMONTVYDUEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2S/c23-19-6-4-16-5-7-21(12-18(16)11-19)31(29,30)26-13-20-8-9-28(27-20)14-15-2-1-3-17(10-15)22(24)25/h1-12,26H,13-14H2,(H3,24,25).
What are the key properties of 3-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide?
3-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide has a molecular weight of 453.96 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[(7-chloronaphthalen-2-yl)sulfonylamino]methyl]pyrazol-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 70069609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).