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

C25H38N4O8S4 — CID 159316338

IUPACdeuterium monohydride;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;4-methyl-N-[methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid
SMILESCc1ccc(S(=O)(=O)N=S(C)(=O)C(C)c2ccc(C)nc2)cc1.O=S(=O)(O)O.[H]N=S(C)(=O)C(C)c1ccc(C)nc1.[H][2H]
InChIInChI=1S/C16H20N2O3S2.C9H14N2OS.H2O4S.H2/c1-12-5-9-16(10-6-12)23(20,21)18-22(4,19)14(3)15-8-7-13(2)17-11-15;1-7-4-5-9(6-11-7)8(2)13(3,10)12;1-5(2,3)4;/h5-11,14H,1-4H3;4-6,8,10H,1-3H3;(H2,1,2,3,4);1H/i;;;1+1
InChIKeyIYVUXOXIQCDONN-SGNQUONSSA-N
MW651.87 g/mol
LogP4.97
Rot. Bonds6

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

deuterium monohydride;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;4-methyl-N-[methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid (PubChem CID 159316338) has the molecular formula C25H38N4O8S4 and a molecular weight of 651.87 g/mol. Its IUPAC name is deuterium monohydride;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;4-methyl-N-[methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid.

Molecular Properties

Compound Namedeuterium monohydride;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;4-methyl-N-[methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid
PubChem CID159316338
Molecular FormulaC25H38N4O8S4
Molecular Weight651.87 g/mol
Exact Mass651.16
IUPAC Namedeuterium monohydride;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;4-methyl-N-[methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid
SMILESCc1ccc(S(=O)(=O)N=S(C)(=O)C(C)c2ccc(C)nc2)cc1.O=S(=O)(O)O.[H]N=S(C)(=O)C(C)c1ccc(C)nc1.[H][2H]
InChIInChI=1S/C16H20N2O3S2.C9H14N2OS.H2O4S.H2/c1-12-5-9-16(10-6-12)23(20,21)18-22(4,19)14(3)15-8-7-13(2)17-11-15;1-7-4-5-9(6-11-7)8(2)13(3,10)12;1-5(2,3)4;/h5-11,14H,1-4H3;4-6,8,10H,1-3H3;(H2,1,2,3,4);1H/i;;;1+1
InChIKeyIYVUXOXIQCDONN-SGNQUONSSA-N
XLogP4.97
TPSA204.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.87
LogP ≤ 54.97
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-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;4-methyl-N-[methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid?
The IUPAC name of deuterium monohydride;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;4-methyl-N-[methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid (CID 159316338) is deuterium monohydride;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;4-methyl-N-[methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid.
What is the SMILES notation for deuterium monohydride;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;4-methyl-N-[methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid?
The canonical SMILES for deuterium monohydride;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;4-methyl-N-[methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid is Cc1ccc(S(=O)(=O)N=S(C)(=O)C(C)c2ccc(C)nc2)cc1.O=S(=O)(O)O.[H]N=S(C)(=O)C(C)c1ccc(C)nc1.[H][2H].
What is the InChIKey of deuterium monohydride;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;4-methyl-N-[methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid?
The InChIKey is IYVUXOXIQCDONN-SGNQUONSSA-N. The full InChI is InChI=1S/C16H20N2O3S2.C9H14N2OS.H2O4S.H2/c1-12-5-9-16(10-6-12)23(20,21)18-22(4,19)14(3)15-8-7-13(2)17-11-15;1-7-4-5-9(6-11-7)8(2)13(3,10)12;1-5(2,3)4;/h5-11,14H,1-4H3;4-6,8,10H,1-3H3;(H2,1,2,3,4);1H/i;;;1+1.
What are the key properties of deuterium monohydride;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;4-methyl-N-[methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid?
deuterium monohydride;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;4-methyl-N-[methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid has a molecular weight of 651.87 g/mol, XLogP of 4.97, 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-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;4-methyl-N-[methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid is sourced from PubChem (CID 159316338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).