sodium;4-fluorobenzenesulfinate;3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide

C36H27F8N4NaO8S2 — CID 161121599

IUPACsodium;4-fluorobenzenesulfinate;3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide
SMILESO=S([O-])c1ccc(F)cc1.[C-]#[N+]c1ccc(NC(=O)C(C)(O)CS(=O)(=O)c2ccc(F)cc2)cc1C(F)(F)F.[C-]#[N+]c1ccc(NC(=O)C2(C)CO2)cc1C(F)(F)F.[Na+]
InChIInChI=1S/C18H14F4N2O4S.C12H9F3N2O2.C6H5FO2S.Na/c1-17(26,10-29(27,28)13-6-3-11(19)4-7-13)16(25)24-12-5-8-15(23-2)14(9-12)18(20,21)22;1-11(6-19-11)10(18)17-7-3-4-9(16-2)8(5-7)12(13,14)15;7-5-1-3-6(4-2-5)10(8)9;/h3-9,26H,10H2,1H3,(H,24,25);3-5H,6H2,1H3,(H,17,18);1-4H,(H,8,9);/q;;;+1/p-1
InChIKeyULAGJQPESHXWJB-UHFFFAOYSA-M
MW882.74 g/mol
LogP4.61
Rot. Bonds8

About sodium;4-fluorobenzenesulfinate;3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide

sodium;4-fluorobenzenesulfinate;3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide (PubChem CID 161121599) has the molecular formula C36H27F8N4NaO8S2 and a molecular weight of 882.74 g/mol. Its IUPAC name is sodium;4-fluorobenzenesulfinate;3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide.

Molecular Properties

Compound Namesodium;4-fluorobenzenesulfinate;3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide
PubChem CID161121599
Molecular FormulaC36H27F8N4NaO8S2
Molecular Weight882.74 g/mol
Exact Mass882.10
IUPAC Namesodium;4-fluorobenzenesulfinate;3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide
SMILESO=S([O-])c1ccc(F)cc1.[C-]#[N+]c1ccc(NC(=O)C(C)(O)CS(=O)(=O)c2ccc(F)cc2)cc1C(F)(F)F.[C-]#[N+]c1ccc(NC(=O)C2(C)CO2)cc1C(F)(F)F.[Na+]
InChIInChI=1S/C18H14F4N2O4S.C12H9F3N2O2.C6H5FO2S.Na/c1-17(26,10-29(27,28)13-6-3-11(19)4-7-13)16(25)24-12-5-8-15(23-2)14(9-12)18(20,21)22;1-11(6-19-11)10(18)17-7-3-4-9(16-2)8(5-7)12(13,14)15;7-5-1-3-6(4-2-5)10(8)9;/h3-9,26H,10H2,1H3,(H,24,25);3-5H,6H2,1H3,(H,17,18);1-4H,(H,8,9);/q;;;+1/p-1
InChIKeyULAGJQPESHXWJB-UHFFFAOYSA-M
XLogP4.61
TPSA173.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500882.74
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-[(2R)-2-hydroxy-3-[4-isocyano-3-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl]sulfonylphenyl]-propyltin
CID 59903816
(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide
CID 58601425
chloromethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide
CID 157445170
(2S)-3-(4-acetamidoanilino)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 58618825
(2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 59903838
(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-(113C)methylidyne(15N)azaniumyl-3-(trifluoromethyl)phenyl]propanamide
CID 59140696
3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 161146950
(2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)propanamide
CID 88553855
(2R)-N-[6-ethyl-5-(trifluoromethyl)-3-pyridinyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide
CID 118614965
7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid
CID 159422757
3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 59637679
4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-[4-isocyano-3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-methylbutan-2-one
CID 158286776

Frequently Asked Questions

What is the IUPAC name of sodium;4-fluorobenzenesulfinate;3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide?
The IUPAC name of sodium;4-fluorobenzenesulfinate;3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide (CID 161121599) is sodium;4-fluorobenzenesulfinate;3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide.
What is the SMILES notation for sodium;4-fluorobenzenesulfinate;3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide?
The canonical SMILES for sodium;4-fluorobenzenesulfinate;3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide is O=S([O-])c1ccc(F)cc1.[C-]#[N+]c1ccc(NC(=O)C(C)(O)CS(=O)(=O)c2ccc(F)cc2)cc1C(F)(F)F.[C-]#[N+]c1ccc(NC(=O)C2(C)CO2)cc1C(F)(F)F.[Na+].
What is the InChIKey of sodium;4-fluorobenzenesulfinate;3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide?
The InChIKey is ULAGJQPESHXWJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14F4N2O4S.C12H9F3N2O2.C6H5FO2S.Na/c1-17(26,10-29(27,28)13-6-3-11(19)4-7-13)16(25)24-12-5-8-15(23-2)14(9-12)18(20,21)22;1-11(6-19-11)10(18)17-7-3-4-9(16-2)8(5-7)12(13,14)15;7-5-1-3-6(4-2-5)10(8)9;/h3-9,26H,10H2,1H3,(H,24,25);3-5H,6H2,1H3,(H,17,18);1-4H,(H,8,9);/q;;;+1/p-1.
What are the key properties of sodium;4-fluorobenzenesulfinate;3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide?
sodium;4-fluorobenzenesulfinate;3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide has a molecular weight of 882.74 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-fluorobenzenesulfinate;3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide is sourced from PubChem (CID 161121599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).