(NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[3-[(dimethylamino)methylsulfonyl]propyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine

C16H20BrFN4O4S — CID 172938933

IUPAC(NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[3-[(dimethylamino)methylsulfonyl]propyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine
SMILESCN(C)CS(=O)(=O)CCCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O
InChIInChI=1S/C16H20BrFN4O4S/c1-22(2)10-27(24,25)7-3-4-14-16(21-26-20-14)15(19-23)9-11-5-6-13(18)12(17)8-11/h5-6,8,23H,3-4,7,9-10H2,1-2H3/b19-15+
InChIKeySGOFCDTUXZOGSV-XDJHFCHBSA-N
MW463.33 g/mol
LogP2.26
Rot. Bonds9

About (NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[3-[(dimethylamino)methylsulfonyl]propyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine

(NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[3-[(dimethylamino)methylsulfonyl]propyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine (PubChem CID 172938933) has the molecular formula C16H20BrFN4O4S and a molecular weight of 463.33 g/mol. Its IUPAC name is (NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[3-[(dimethylamino)methylsulfonyl]propyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[3-[(dimethylamino)methylsulfonyl]propyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine
PubChem CID172938933
Molecular FormulaC16H20BrFN4O4S
Molecular Weight463.33 g/mol
Exact Mass462.04
IUPAC Name(NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[3-[(dimethylamino)methylsulfonyl]propyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine
SMILESCN(C)CS(=O)(=O)CCCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O
InChIInChI=1S/C16H20BrFN4O4S/c1-22(2)10-27(24,25)7-3-4-14-16(21-26-20-14)15(19-23)9-11-5-6-13(18)12(17)8-11/h5-6,8,23H,3-4,7,9-10H2,1-2H3/b19-15+
InChIKeySGOFCDTUXZOGSV-XDJHFCHBSA-N
XLogP2.26
TPSA108.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[3-[(dimethylamino)methylsulfonyl]propyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propylsulfonyl]-N,N-dimethylethanesulfonamide
CID 172918165
6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methylhexane-1-sulfonamide
CID 172934912
5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methyl-N-(trideuteriomethyl)pentane-1-sulfonamide
CID 172923355
5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-(trideuteriomethyl)pentane-1-sulfonamide
CID 172923354
2-[2-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]ethyl]-N,N-dimethylcyclopropane-1-sulfonamide
CID 172958716
(NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylbutyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine
CID 172922664
3-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]azetidine-1-sulfonamide
CID 172950668
(NE)-N-[1-[4-[3-(azetidin-1-ylsulfonylmethoxy)propyl]-1,2,5-oxadiazol-3-yl]-2-(3-bromo-4-fluorophenyl)ethylidene]hydroxylamine
CID 172948192
methyl N-[1-amino-6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexylidene]carbamate
CID 172975587
1-(azetidin-1-ylsulfonyl)-4-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]butan-2-ol
CID 172959755
N-[2-(3-bromo-4-fluorophenyl)-1-(4-nitro-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine
CID 157119295
1-[3-[4-[(E)-C-[(3-bromo-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]-2-methylguanidine
CID 172919171

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[3-[(dimethylamino)methylsulfonyl]propyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[3-[(dimethylamino)methylsulfonyl]propyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine (CID 172938933) is (NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[3-[(dimethylamino)methylsulfonyl]propyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[3-[(dimethylamino)methylsulfonyl]propyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[3-[(dimethylamino)methylsulfonyl]propyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine is CN(C)CS(=O)(=O)CCCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O.
What is the InChIKey of (NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[3-[(dimethylamino)methylsulfonyl]propyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine?
The InChIKey is SGOFCDTUXZOGSV-XDJHFCHBSA-N. The full InChI is InChI=1S/C16H20BrFN4O4S/c1-22(2)10-27(24,25)7-3-4-14-16(21-26-20-14)15(19-23)9-11-5-6-13(18)12(17)8-11/h5-6,8,23H,3-4,7,9-10H2,1-2H3/b19-15+.
What are the key properties of (NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[3-[(dimethylamino)methylsulfonyl]propyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine?
(NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[3-[(dimethylamino)methylsulfonyl]propyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine has a molecular weight of 463.33 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[3-[(dimethylamino)methylsulfonyl]propyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine is sourced from PubChem (CID 172938933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).