sodium;diacetyloxyboranyl acetate;hydride;3-[(2-hydroxyethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide;3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide

C41H56BN4NaO14S4 — CID 159174221

IUPACsodium;diacetyloxyboranyl acetate;hydride;3-[(2-hydroxyethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide;3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
SMILESCC(=O)OB(OC(C)=O)OC(C)=O.CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CN(C)CCO)cc1C.CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CNCCO)cc1C.[H-].[Na+]
InChIInChI=1S/C18H24N2O4S2.C17H22N2O4S2.C6H9BO6.Na.H/c1-13-10-15(4-7-18(13)25-3)24-17-6-5-16(26(19,22)23)11-14(17)12-20(2)8-9-21;1-12-9-14(3-6-17(12)24-2)23-16-5-4-15(25(18,21)22)10-13(16)11-19-7-8-20;1-4(8)11-7(12-5(2)9)13-6(3)10;;/h4-7,10-11,21H,8-9,12H2,1-3H3,(H2,19,22,23);3-6,9-10,19-20H,7-8,11H2,1-2H3,(H2,18,21,22);1-3H3;;/q;;;+1;-1
InChIKeyCFCHMMXBQOUEDP-UHFFFAOYSA-N
MW990.98 g/mol
LogP1.60
Rot. Bonds19

About sodium;diacetyloxyboranyl acetate;hydride;3-[(2-hydroxyethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide;3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide

sodium;diacetyloxyboranyl acetate;hydride;3-[(2-hydroxyethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide;3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide (PubChem CID 159174221) has the molecular formula C41H56BN4NaO14S4 and a molecular weight of 990.98 g/mol. Its IUPAC name is sodium;diacetyloxyboranyl acetate;hydride;3-[(2-hydroxyethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide;3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide.

Molecular Properties

Compound Namesodium;diacetyloxyboranyl acetate;hydride;3-[(2-hydroxyethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide;3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
PubChem CID159174221
Molecular FormulaC41H56BN4NaO14S4
Molecular Weight990.98 g/mol
Exact Mass990.27
IUPAC Namesodium;diacetyloxyboranyl acetate;hydride;3-[(2-hydroxyethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide;3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
SMILESCC(=O)OB(OC(C)=O)OC(C)=O.CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CN(C)CCO)cc1C.CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CNCCO)cc1C.[H-].[Na+]
InChIInChI=1S/C18H24N2O4S2.C17H22N2O4S2.C6H9BO6.Na.H/c1-13-10-15(4-7-18(13)25-3)24-17-6-5-16(26(19,22)23)11-14(17)12-20(2)8-9-21;1-12-9-14(3-6-17(12)24-2)23-16-5-4-15(25(18,21)22)10-13(16)11-19-7-8-20;1-4(8)11-7(12-5(2)9)13-6(3)10;;/h4-7,10-11,21H,8-9,12H2,1-3H3,(H2,19,22,23);3-6,9-10,19-20H,7-8,11H2,1-2H3,(H2,18,21,22);1-3H3;;/q;;;+1;-1
InChIKeyCFCHMMXBQOUEDP-UHFFFAOYSA-N
XLogP1.60
TPSA273.41 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.98
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze sodium;diacetyloxyboranyl acetate;hydride;3-[(2-hydroxyethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide;3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;diacetyloxyboranyl acetate;hydride;3-[(2-hydroxyethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide;3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide?
The IUPAC name of sodium;diacetyloxyboranyl acetate;hydride;3-[(2-hydroxyethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide;3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide (CID 159174221) is sodium;diacetyloxyboranyl acetate;hydride;3-[(2-hydroxyethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide;3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide.
What is the SMILES notation for sodium;diacetyloxyboranyl acetate;hydride;3-[(2-hydroxyethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide;3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide?
The canonical SMILES for sodium;diacetyloxyboranyl acetate;hydride;3-[(2-hydroxyethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide;3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide is CC(=O)OB(OC(C)=O)OC(C)=O.CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CN(C)CCO)cc1C.CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CNCCO)cc1C.[H-].[Na+].
What is the InChIKey of sodium;diacetyloxyboranyl acetate;hydride;3-[(2-hydroxyethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide;3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide?
The InChIKey is CFCHMMXBQOUEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S2.C17H22N2O4S2.C6H9BO6.Na.H/c1-13-10-15(4-7-18(13)25-3)24-17-6-5-16(26(19,22)23)11-14(17)12-20(2)8-9-21;1-12-9-14(3-6-17(12)24-2)23-16-5-4-15(25(18,21)22)10-13(16)11-19-7-8-20;1-4(8)11-7(12-5(2)9)13-6(3)10;;/h4-7,10-11,21H,8-9,12H2,1-3H3,(H2,19,22,23);3-6,9-10,19-20H,7-8,11H2,1-2H3,(H2,18,21,22);1-3H3;;/q;;;+1;-1.
What are the key properties of sodium;diacetyloxyboranyl acetate;hydride;3-[(2-hydroxyethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide;3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide?
sodium;diacetyloxyboranyl acetate;hydride;3-[(2-hydroxyethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide;3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide has a molecular weight of 990.98 g/mol, XLogP of 1.60, 19 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;diacetyloxyboranyl acetate;hydride;3-[(2-hydroxyethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide;3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide is sourced from PubChem (CID 159174221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).