2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]-N'-hydroxyethanimidamide

C9H10BrCl2N3O3S — CID 76929365

IUPAC2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]-N'-hydroxyethanimidamide
SMILESCN(CC(N)=NO)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C9H10BrCl2N3O3S/c1-15(4-8(13)14-16)19(17,18)9-6(11)2-5(10)3-7(9)12/h2-3,16H,4H2,1H3,(H2,13,14)
InChIKeyLFEGQQMAQOJRNP-UHFFFAOYSA-N
MW391.07 g/mol
LogP2.12
Rot. Bonds4

About 2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]-N'-hydroxyethanimidamide

2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]-N'-hydroxyethanimidamide (PubChem CID 76929365) has the molecular formula C9H10BrCl2N3O3S and a molecular weight of 391.07 g/mol. Its IUPAC name is 2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]-N'-hydroxyethanimidamide
PubChem CID76929365
Molecular FormulaC9H10BrCl2N3O3S
Molecular Weight391.07 g/mol
Exact Mass388.90
IUPAC Name2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]-N'-hydroxyethanimidamide
SMILESCN(CC(N)=NO)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C9H10BrCl2N3O3S/c1-15(4-8(13)14-16)19(17,18)9-6(11)2-5(10)3-7(9)12/h2-3,16H,4H2,1H3,(H2,13,14)
InChIKeyLFEGQQMAQOJRNP-UHFFFAOYSA-N
XLogP2.12
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.07
LogP ≤ 52.12
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 2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]-N'-hydroxyethanimidamide (CID 76929365) is 2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]-N'-hydroxyethanimidamide is CN(CC(N)=NO)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]-N'-hydroxyethanimidamide?
The InChIKey is LFEGQQMAQOJRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrCl2N3O3S/c1-15(4-8(13)14-16)19(17,18)9-6(11)2-5(10)3-7(9)12/h2-3,16H,4H2,1H3,(H2,13,14).
What are the key properties of 2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]-N'-hydroxyethanimidamide?
2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]-N'-hydroxyethanimidamide has a molecular weight of 391.07 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]-N'-hydroxyethanimidamide is sourced from PubChem (CID 76929365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).