4-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-N'-hydroxybenzenecarboximidamide

C11H12ClN5O3S — CID 106315690

IUPAC4-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-N'-hydroxybenzenecarboximidamide
SMILESCn1ncc(Cl)c1S(=O)(=O)Nc1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C11H12ClN5O3S/c1-17-11(9(12)6-14-17)21(19,20)16-8-4-2-7(3-5-8)10(13)15-18/h2-6,16,18H,1H3,(H2,13,15)
InChIKeyPMDHWESNGOENRB-UHFFFAOYSA-N
MW329.77 g/mol
LogP0.97
Rot. Bonds4

About 4-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-N'-hydroxybenzenecarboximidamide

4-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-N'-hydroxybenzenecarboximidamide (PubChem CID 106315690) has the molecular formula C11H12ClN5O3S and a molecular weight of 329.77 g/mol. Its IUPAC name is 4-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-N'-hydroxybenzenecarboximidamide
PubChem CID106315690
Molecular FormulaC11H12ClN5O3S
Molecular Weight329.77 g/mol
Exact Mass329.03
IUPAC Name4-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-N'-hydroxybenzenecarboximidamide
SMILESCn1ncc(Cl)c1S(=O)(=O)Nc1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C11H12ClN5O3S/c1-17-11(9(12)6-14-17)21(19,20)16-8-4-2-7(3-5-8)10(13)15-18/h2-6,16,18H,1H3,(H2,13,15)
InChIKeyPMDHWESNGOENRB-UHFFFAOYSA-N
XLogP0.97
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-N'-hydroxybenzenecarboximidamide (CID 106315690) is 4-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-N'-hydroxybenzenecarboximidamide is Cn1ncc(Cl)c1S(=O)(=O)Nc1ccc(/C(N)=N/O)cc1.
What is the InChIKey of 4-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-N'-hydroxybenzenecarboximidamide?
The InChIKey is PMDHWESNGOENRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O3S/c1-17-11(9(12)6-14-17)21(19,20)16-8-4-2-7(3-5-8)10(13)15-18/h2-6,16,18H,1H3,(H2,13,15).
What are the key properties of 4-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-N'-hydroxybenzenecarboximidamide?
4-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-N'-hydroxybenzenecarboximidamide has a molecular weight of 329.77 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 106315690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).