(3S)-3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butane-1-sulfonamide

C14H13ClFN5O6S — CID 160532486

IUPAC(3S)-3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butane-1-sulfonamide
SMILESC[C@@H](CCS(N)(=O)=O)Oc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H13ClFN5O6S/c1-7(4-5-28(17,23)24)25-13-11(18-27-20-13)12-19-26-14(22)21(12)8-2-3-10(16)9(15)6-8/h2-3,6-7H,4-5H2,1H3,(H2,17,23,24)/t7-/m0/s1
InChIKeyJRMOMQAVWPSUMP-ZETCQYMHSA-N
MW433.81 g/mol
LogP1.11
Rot. Bonds7

About (3S)-3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butane-1-sulfonamide

(3S)-3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butane-1-sulfonamide (PubChem CID 160532486) has the molecular formula C14H13ClFN5O6S and a molecular weight of 433.81 g/mol. Its IUPAC name is (3S)-3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butane-1-sulfonamide.

Molecular Properties

Compound Name(3S)-3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butane-1-sulfonamide
PubChem CID160532486
Molecular FormulaC14H13ClFN5O6S
Molecular Weight433.81 g/mol
Exact Mass433.03
IUPAC Name(3S)-3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butane-1-sulfonamide
SMILESC[C@@H](CCS(N)(=O)=O)Oc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H13ClFN5O6S/c1-7(4-5-28(17,23)24)25-13-11(18-27-20-13)12-19-26-14(22)21(12)8-2-3-10(16)9(15)6-8/h2-3,6-7H,4-5H2,1H3,(H2,17,23,24)/t7-/m0/s1
InChIKeyJRMOMQAVWPSUMP-ZETCQYMHSA-N
XLogP1.11
TPSA156.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.81
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butane-1-sulfonamide with MolForge

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Related Compounds

4-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butanamide
CID 139461582
3-[3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl]-4-methylcyclobut-3-ene-1,2-dione
CID 159144317
4-(3-chloro-4-fluorophenyl)-3-[4-(2-hydroxyethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 58941786
tert-butyl 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoate
CID 139507047
4-(3-chloro-4-fluorophenyl)-3-[4-[2-(iodoamino)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 143496412
3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;methanamine
CID 142341882
(2Z)-N-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-hydrazinyl-2-hydrazinylideneacetamide
CID 142341969
4-(3-bromo-4-fluorophenyl)-3-[4-[2-[diamino(methyl)-λ4-sulfanyl]ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 142330567
4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfinatoamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole
CID 66606395
3-[4-(3-aminopropylamino)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid
CID 66605856
N-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]propyl]methanesulfonamide
CID 59148391
N-[1-[[4-[4-[3-(difluoromethyl)-4-fluorophenyl]-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]-2-sulfamoylacetamide
CID 139461530

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butane-1-sulfonamide?
The IUPAC name of (3S)-3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butane-1-sulfonamide (CID 160532486) is (3S)-3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butane-1-sulfonamide.
What is the SMILES notation for (3S)-3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butane-1-sulfonamide?
The canonical SMILES for (3S)-3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butane-1-sulfonamide is C[C@@H](CCS(N)(=O)=O)Oc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of (3S)-3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butane-1-sulfonamide?
The InChIKey is JRMOMQAVWPSUMP-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H13ClFN5O6S/c1-7(4-5-28(17,23)24)25-13-11(18-27-20-13)12-19-26-14(22)21(12)8-2-3-10(16)9(15)6-8/h2-3,6-7H,4-5H2,1H3,(H2,17,23,24)/t7-/m0/s1.
What are the key properties of (3S)-3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butane-1-sulfonamide?
(3S)-3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butane-1-sulfonamide has a molecular weight of 433.81 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butane-1-sulfonamide is sourced from PubChem (CID 160532486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).