4-[S-(3-bromophenyl)-N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;trifluoro(hydroperoxy)methane

C22H19BrF3N5O6S4 — CID 159547603

IUPAC4-[S-(3-bromophenyl)-N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;trifluoro(hydroperoxy)methane
SMILESOOC(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=NS(=O)(=O)c2cccc(-c3nnc(C)o3)c2)c2cccc(Br)c2)c(SC)s1
InChIInChI=1S/C21H18BrN5O4S4.CHF3O2/c1-12-25-26-20(31-12)13-5-3-8-16(9-13)35(29,30)27-34(28,15-7-4-6-14(22)10-15)18-11-17(19(23)24)33-21(18)32-2;2-1(3,4)6-5/h3-11H,1-2H3,(H3,23,24);5H
InChIKeyMEZLNBXLXNMORN-UHFFFAOYSA-N
MW714.59 g/mol
LogP6.15
Rot. Bonds7

About 4-[S-(3-bromophenyl)-N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;trifluoro(hydroperoxy)methane

4-[S-(3-bromophenyl)-N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;trifluoro(hydroperoxy)methane (PubChem CID 159547603) has the molecular formula C22H19BrF3N5O6S4 and a molecular weight of 714.59 g/mol. Its IUPAC name is 4-[S-(3-bromophenyl)-N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;trifluoro(hydroperoxy)methane.

Molecular Properties

Compound Name4-[S-(3-bromophenyl)-N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;trifluoro(hydroperoxy)methane
PubChem CID159547603
Molecular FormulaC22H19BrF3N5O6S4
Molecular Weight714.59 g/mol
Exact Mass712.94
IUPAC Name4-[S-(3-bromophenyl)-N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;trifluoro(hydroperoxy)methane
SMILESOOC(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=NS(=O)(=O)c2cccc(-c3nnc(C)o3)c2)c2cccc(Br)c2)c(SC)s1
InChIInChI=1S/C21H18BrN5O4S4.CHF3O2/c1-12-25-26-20(31-12)13-5-3-8-16(9-13)35(29,30)27-34(28,15-7-4-6-14(22)10-15)18-11-17(19(23)24)33-21(18)32-2;2-1(3,4)6-5/h3-11H,1-2H3,(H3,23,24);5H
InChIKeyMEZLNBXLXNMORN-UHFFFAOYSA-N
XLogP6.15
TPSA181.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.59
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[S-(3-bromophenyl)-N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;trifluoro(hydroperoxy)methane?
The IUPAC name of 4-[S-(3-bromophenyl)-N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;trifluoro(hydroperoxy)methane (CID 159547603) is 4-[S-(3-bromophenyl)-N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;trifluoro(hydroperoxy)methane.
What is the SMILES notation for 4-[S-(3-bromophenyl)-N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;trifluoro(hydroperoxy)methane?
The canonical SMILES for 4-[S-(3-bromophenyl)-N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;trifluoro(hydroperoxy)methane is OOC(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=NS(=O)(=O)c2cccc(-c3nnc(C)o3)c2)c2cccc(Br)c2)c(SC)s1.
What is the InChIKey of 4-[S-(3-bromophenyl)-N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;trifluoro(hydroperoxy)methane?
The InChIKey is MEZLNBXLXNMORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O4S4.CHF3O2/c1-12-25-26-20(31-12)13-5-3-8-16(9-13)35(29,30)27-34(28,15-7-4-6-14(22)10-15)18-11-17(19(23)24)33-21(18)32-2;2-1(3,4)6-5/h3-11H,1-2H3,(H3,23,24);5H.
What are the key properties of 4-[S-(3-bromophenyl)-N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;trifluoro(hydroperoxy)methane?
4-[S-(3-bromophenyl)-N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;trifluoro(hydroperoxy)methane has a molecular weight of 714.59 g/mol, XLogP of 6.15, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[S-(3-bromophenyl)-N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;trifluoro(hydroperoxy)methane is sourced from PubChem (CID 159547603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).