3-[5-[(4-bromophenyl)sulfamoyl]-3-methylpyrazol-1-yl]benzenecarboximidamide

C17H16BrN5O2S — CID 18549384

IUPAC3-[5-[(4-bromophenyl)sulfamoyl]-3-methylpyrazol-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C)cc2S(=O)(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C17H16BrN5O2S/c1-11-9-16(26(24,25)22-14-7-5-13(18)6-8-14)23(21-11)15-4-2-3-12(10-15)17(19)20/h2-10,22H,1H3,(H3,19,20)
InChIKeyMKLGZRDYUTXEAP-UHFFFAOYSA-N
MW434.32 g/mol
LogP3.03
Rot. Bonds5

About 3-[5-[(4-bromophenyl)sulfamoyl]-3-methylpyrazol-1-yl]benzenecarboximidamide

3-[5-[(4-bromophenyl)sulfamoyl]-3-methylpyrazol-1-yl]benzenecarboximidamide (PubChem CID 18549384) has the molecular formula C17H16BrN5O2S and a molecular weight of 434.32 g/mol. Its IUPAC name is 3-[5-[(4-bromophenyl)sulfamoyl]-3-methylpyrazol-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[5-[(4-bromophenyl)sulfamoyl]-3-methylpyrazol-1-yl]benzenecarboximidamide
PubChem CID18549384
Molecular FormulaC17H16BrN5O2S
Molecular Weight434.32 g/mol
Exact Mass433.02
IUPAC Name3-[5-[(4-bromophenyl)sulfamoyl]-3-methylpyrazol-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C)cc2S(=O)(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C17H16BrN5O2S/c1-11-9-16(26(24,25)22-14-7-5-13(18)6-8-14)23(21-11)15-4-2-3-12(10-15)17(19)20/h2-10,22H,1H3,(H3,19,20)
InChIKeyMKLGZRDYUTXEAP-UHFFFAOYSA-N
XLogP3.03
TPSA113.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 53.03
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-[5-[(4-bromophenyl)sulfamoyl]-3-methylpyrazol-1-yl]benzenecarboximidamide?
The IUPAC name of 3-[5-[(4-bromophenyl)sulfamoyl]-3-methylpyrazol-1-yl]benzenecarboximidamide (CID 18549384) is 3-[5-[(4-bromophenyl)sulfamoyl]-3-methylpyrazol-1-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[5-[(4-bromophenyl)sulfamoyl]-3-methylpyrazol-1-yl]benzenecarboximidamide?
The canonical SMILES for 3-[5-[(4-bromophenyl)sulfamoyl]-3-methylpyrazol-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(-n2nc(C)cc2S(=O)(=O)Nc2ccc(Br)cc2)c1.
What is the InChIKey of 3-[5-[(4-bromophenyl)sulfamoyl]-3-methylpyrazol-1-yl]benzenecarboximidamide?
The InChIKey is MKLGZRDYUTXEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O2S/c1-11-9-16(26(24,25)22-14-7-5-13(18)6-8-14)23(21-11)15-4-2-3-12(10-15)17(19)20/h2-10,22H,1H3,(H3,19,20).
What are the key properties of 3-[5-[(4-bromophenyl)sulfamoyl]-3-methylpyrazol-1-yl]benzenecarboximidamide?
3-[5-[(4-bromophenyl)sulfamoyl]-3-methylpyrazol-1-yl]benzenecarboximidamide has a molecular weight of 434.32 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-bromophenyl)sulfamoyl]-3-methylpyrazol-1-yl]benzenecarboximidamide is sourced from PubChem (CID 18549384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).