N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(sulfamoylamino)propoxy]-1,2,5-oxadiazole-3-carboximidamide

C14H17FN6O5S — CID 146457431

IUPACN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(sulfamoylamino)propoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)NCCCOc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO
InChIInChI=1S/C14H17FN6O5S/c15-9-3-2-8-6-11(10(8)7-9)18-13(19-22)12-14(21-26-20-12)25-5-1-4-17-27(16,23)24/h2-3,7,11,17,22H,1,4-6H2,(H,18,19)(H2,16,23,24)/t11-/m0/s1
InChIKeyJMTDDLUPCIUYCR-NSHDSACASA-N
MW400.39 g/mol
LogP-0.21
Rot. Bonds8

About N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(sulfamoylamino)propoxy]-1,2,5-oxadiazole-3-carboximidamide

N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(sulfamoylamino)propoxy]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 146457431) has the molecular formula C14H17FN6O5S and a molecular weight of 400.39 g/mol. Its IUPAC name is N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(sulfamoylamino)propoxy]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(sulfamoylamino)propoxy]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID146457431
Molecular FormulaC14H17FN6O5S
Molecular Weight400.39 g/mol
Exact Mass400.10
IUPAC NameN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(sulfamoylamino)propoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)NCCCOc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO
InChIInChI=1S/C14H17FN6O5S/c15-9-3-2-8-6-11(10(8)7-9)18-13(19-22)12-14(21-26-20-12)25-5-1-4-17-27(16,23)24/h2-3,7,11,17,22H,1,4-6H2,(H,18,19)(H2,16,23,24)/t11-/m0/s1
InChIKeyJMTDDLUPCIUYCR-NSHDSACASA-N
XLogP-0.21
TPSA164.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
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': 'imine_2', '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 N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(sulfamoylamino)propoxy]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(sulfamoylamino)propoxy]-1,2,5-oxadiazole-3-carboximidamide (CID 146457431) is N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(sulfamoylamino)propoxy]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(sulfamoylamino)propoxy]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(sulfamoylamino)propoxy]-1,2,5-oxadiazole-3-carboximidamide is NS(=O)(=O)NCCCOc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO.
What is the InChIKey of N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(sulfamoylamino)propoxy]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is JMTDDLUPCIUYCR-NSHDSACASA-N. The full InChI is InChI=1S/C14H17FN6O5S/c15-9-3-2-8-6-11(10(8)7-9)18-13(19-22)12-14(21-26-20-12)25-5-1-4-17-27(16,23)24/h2-3,7,11,17,22H,1,4-6H2,(H,18,19)(H2,16,23,24)/t11-/m0/s1.
What are the key properties of N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(sulfamoylamino)propoxy]-1,2,5-oxadiazole-3-carboximidamide?
N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(sulfamoylamino)propoxy]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 400.39 g/mol, XLogP of -0.21, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(sulfamoylamino)propoxy]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 146457431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).