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

C17H20BrFN4O5S — CID 172948192

IUPAC(NE)-N-[1-[4-[3-(azetidin-1-ylsulfonylmethoxy)propyl]-1,2,5-oxadiazol-3-yl]-2-(3-bromo-4-fluorophenyl)ethylidene]hydroxylamine
SMILESO=S(=O)(COCCCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O)N1CCC1
InChIInChI=1S/C17H20BrFN4O5S/c18-13-9-12(4-5-14(13)19)10-16(20-24)17-15(21-28-22-17)3-1-8-27-11-29(25,26)23-6-2-7-23/h4-5,9,24H,1-3,6-8,10-11H2/b20-16+
InChIKeySBBBNNWWNDRLKP-CAPFRKAQSA-N
MW491.34 g/mol
LogP2.33
Rot. Bonds10

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

(NE)-N-[1-[4-[3-(azetidin-1-ylsulfonylmethoxy)propyl]-1,2,5-oxadiazol-3-yl]-2-(3-bromo-4-fluorophenyl)ethylidene]hydroxylamine (PubChem CID 172948192) has the molecular formula C17H20BrFN4O5S and a molecular weight of 491.34 g/mol. Its IUPAC name is (NE)-N-[1-[4-[3-(azetidin-1-ylsulfonylmethoxy)propyl]-1,2,5-oxadiazol-3-yl]-2-(3-bromo-4-fluorophenyl)ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[4-[3-(azetidin-1-ylsulfonylmethoxy)propyl]-1,2,5-oxadiazol-3-yl]-2-(3-bromo-4-fluorophenyl)ethylidene]hydroxylamine
PubChem CID172948192
Molecular FormulaC17H20BrFN4O5S
Molecular Weight491.34 g/mol
Exact Mass490.03
IUPAC Name(NE)-N-[1-[4-[3-(azetidin-1-ylsulfonylmethoxy)propyl]-1,2,5-oxadiazol-3-yl]-2-(3-bromo-4-fluorophenyl)ethylidene]hydroxylamine
SMILESO=S(=O)(COCCCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O)N1CCC1
InChIInChI=1S/C17H20BrFN4O5S/c18-13-9-12(4-5-14(13)19)10-16(20-24)17-15(21-28-22-17)3-1-8-27-11-29(25,26)23-6-2-7-23/h4-5,9,24H,1-3,6-8,10-11H2/b20-16+
InChIKeySBBBNNWWNDRLKP-CAPFRKAQSA-N
XLogP2.33
TPSA118.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (NE)-N-[1-[4-[3-(azetidin-1-ylsulfonylmethoxy)propyl]-1,2,5-oxadiazol-3-yl]-2-(3-bromo-4-fluorophenyl)ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[4-[3-(azetidin-1-ylsulfonylmethoxy)propyl]-1,2,5-oxadiazol-3-yl]-2-(3-bromo-4-fluorophenyl)ethylidene]hydroxylamine (CID 172948192) is (NE)-N-[1-[4-[3-(azetidin-1-ylsulfonylmethoxy)propyl]-1,2,5-oxadiazol-3-yl]-2-(3-bromo-4-fluorophenyl)ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[4-[3-(azetidin-1-ylsulfonylmethoxy)propyl]-1,2,5-oxadiazol-3-yl]-2-(3-bromo-4-fluorophenyl)ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[4-[3-(azetidin-1-ylsulfonylmethoxy)propyl]-1,2,5-oxadiazol-3-yl]-2-(3-bromo-4-fluorophenyl)ethylidene]hydroxylamine is O=S(=O)(COCCCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O)N1CCC1.
What is the InChIKey of (NE)-N-[1-[4-[3-(azetidin-1-ylsulfonylmethoxy)propyl]-1,2,5-oxadiazol-3-yl]-2-(3-bromo-4-fluorophenyl)ethylidene]hydroxylamine?
The InChIKey is SBBBNNWWNDRLKP-CAPFRKAQSA-N. The full InChI is InChI=1S/C17H20BrFN4O5S/c18-13-9-12(4-5-14(13)19)10-16(20-24)17-15(21-28-22-17)3-1-8-27-11-29(25,26)23-6-2-7-23/h4-5,9,24H,1-3,6-8,10-11H2/b20-16+.
What are the key properties of (NE)-N-[1-[4-[3-(azetidin-1-ylsulfonylmethoxy)propyl]-1,2,5-oxadiazol-3-yl]-2-(3-bromo-4-fluorophenyl)ethylidene]hydroxylamine?
(NE)-N-[1-[4-[3-(azetidin-1-ylsulfonylmethoxy)propyl]-1,2,5-oxadiazol-3-yl]-2-(3-bromo-4-fluorophenyl)ethylidene]hydroxylamine has a molecular weight of 491.34 g/mol, XLogP of 2.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[4-[3-(azetidin-1-ylsulfonylmethoxy)propyl]-1,2,5-oxadiazol-3-yl]-2-(3-bromo-4-fluorophenyl)ethylidene]hydroxylamine is sourced from PubChem (CID 172948192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).