deuterium monohydride;imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane;4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid

C25H32F6N4O8S4 — CID 158573560

IUPACdeuterium monohydride;imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane;4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid
SMILESCc1ccc(S(=O)(=O)N=S(C)(=O)C(C)c2ccc(C(F)(F)F)nc2)cc1.O=S(=O)(O)O.[H]N=S(C)(=O)C(C)c1ccc(C(F)(F)F)nc1.[H][2H]
InChIInChI=1S/C16H17F3N2O3S2.C9H11F3N2OS.H2O4S.H2/c1-11-4-7-14(8-5-11)26(23,24)21-25(3,22)12(2)13-6-9-15(20-10-13)16(17,18)19;1-6(16(2,13)15)7-3-4-8(14-5-7)9(10,11)12;1-5(2,3)4;/h4-10,12H,1-3H3;3-6,13H,1-2H3;(H2,1,2,3,4);1H/i;;;1+1
InChIKeyDOXQYLQZXIZVTL-SGNQUONSSA-N
MW759.81 g/mol
LogP6.39
Rot. Bonds6

About deuterium monohydride;imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane;4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid

deuterium monohydride;imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane;4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid (PubChem CID 158573560) has the molecular formula C25H32F6N4O8S4 and a molecular weight of 759.81 g/mol. Its IUPAC name is deuterium monohydride;imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane;4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid.

Molecular Properties

Compound Namedeuterium monohydride;imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane;4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid
PubChem CID158573560
Molecular FormulaC25H32F6N4O8S4
Molecular Weight759.81 g/mol
Exact Mass759.11
IUPAC Namedeuterium monohydride;imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane;4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid
SMILESCc1ccc(S(=O)(=O)N=S(C)(=O)C(C)c2ccc(C(F)(F)F)nc2)cc1.O=S(=O)(O)O.[H]N=S(C)(=O)C(C)c1ccc(C(F)(F)F)nc1.[H][2H]
InChIInChI=1S/C16H17F3N2O3S2.C9H11F3N2OS.H2O4S.H2/c1-11-4-7-14(8-5-11)26(23,24)21-25(3,22)12(2)13-6-9-15(20-10-13)16(17,18)19;1-6(16(2,13)15)7-3-4-8(14-5-7)9(10,11)12;1-5(2,3)4;/h4-10,12H,1-3H3;3-6,13H,1-2H3;(H2,1,2,3,4);1H/i;;;1+1
InChIKeyDOXQYLQZXIZVTL-SGNQUONSSA-N
XLogP6.39
TPSA204.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.81
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane;4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid?
The IUPAC name of deuterium monohydride;imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane;4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid (CID 158573560) is deuterium monohydride;imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane;4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid.
What is the SMILES notation for deuterium monohydride;imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane;4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid?
The canonical SMILES for deuterium monohydride;imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane;4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid is Cc1ccc(S(=O)(=O)N=S(C)(=O)C(C)c2ccc(C(F)(F)F)nc2)cc1.O=S(=O)(O)O.[H]N=S(C)(=O)C(C)c1ccc(C(F)(F)F)nc1.[H][2H].
What is the InChIKey of deuterium monohydride;imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane;4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid?
The InChIKey is DOXQYLQZXIZVTL-SGNQUONSSA-N. The full InChI is InChI=1S/C16H17F3N2O3S2.C9H11F3N2OS.H2O4S.H2/c1-11-4-7-14(8-5-11)26(23,24)21-25(3,22)12(2)13-6-9-15(20-10-13)16(17,18)19;1-6(16(2,13)15)7-3-4-8(14-5-7)9(10,11)12;1-5(2,3)4;/h4-10,12H,1-3H3;3-6,13H,1-2H3;(H2,1,2,3,4);1H/i;;;1+1.
What are the key properties of deuterium monohydride;imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane;4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid?
deuterium monohydride;imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane;4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid has a molecular weight of 759.81 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for deuterium monohydride;imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane;4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid is sourced from PubChem (CID 158573560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).