3-(4-chlorophenyl)sulfonyl-N'-hydroxypropanimidamide

C9H11ClN2O3S — CID 2739158

IUPAC3-(4-chlorophenyl)sulfonyl-N'-hydroxypropanimidamide
SMILESNC(CCS(=O)(=O)c1ccc(Cl)cc1)=NO
InChIInChI=1S/C9H11ClN2O3S/c10-7-1-3-8(4-2-7)16(14,15)6-5-9(11)12-13/h1-4,13H,5-6H2,(H2,11,12)
InChIKeyGNTWPFWUIVUZGL-UHFFFAOYSA-N
MW262.72 g/mol
LogP1.25
Rot. Bonds4

About 3-(4-chlorophenyl)sulfonyl-N'-hydroxypropanimidamide

3-(4-chlorophenyl)sulfonyl-N'-hydroxypropanimidamide (PubChem CID 2739158) has the molecular formula C9H11ClN2O3S and a molecular weight of 262.72 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-N'-hydroxypropanimidamide
PubChem CID2739158
Molecular FormulaC9H11ClN2O3S
Molecular Weight262.72 g/mol
Exact Mass262.02
IUPAC Name3-(4-chlorophenyl)sulfonyl-N'-hydroxypropanimidamide
SMILESNC(CCS(=O)(=O)c1ccc(Cl)cc1)=NO
InChIInChI=1S/C9H11ClN2O3S/c10-7-1-3-8(4-2-7)16(14,15)6-5-9(11)12-13/h1-4,13H,5-6H2,(H2,11,12)
InChIKeyGNTWPFWUIVUZGL-UHFFFAOYSA-N
XLogP1.25
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(4-chlorophenyl)sulfonyl-N'-hydroxypropanimidamide?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-N'-hydroxypropanimidamide (CID 2739158) is 3-(4-chlorophenyl)sulfonyl-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-N'-hydroxypropanimidamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-N'-hydroxypropanimidamide is NC(CCS(=O)(=O)c1ccc(Cl)cc1)=NO.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-N'-hydroxypropanimidamide?
The InChIKey is GNTWPFWUIVUZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3S/c10-7-1-3-8(4-2-7)16(14,15)6-5-9(11)12-13/h1-4,13H,5-6H2,(H2,11,12).
What are the key properties of 3-(4-chlorophenyl)sulfonyl-N'-hydroxypropanimidamide?
3-(4-chlorophenyl)sulfonyl-N'-hydroxypropanimidamide has a molecular weight of 262.72 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-N'-hydroxypropanimidamide is sourced from PubChem (CID 2739158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).