methane;3-methoxybutan-2-one;methyl 2-[(3-methoxy-3-methyl-4-oxopentanoyl)amino]benzenesulfonate;molecular hydrogen

C23H47NO8S — CID 162048578

IUPACmethane;3-methoxybutan-2-one;methyl 2-[(3-methoxy-3-methyl-4-oxopentanoyl)amino]benzenesulfonate;molecular hydrogen
SMILESC.C.C.C.COC(C)(CC(=O)Nc1ccccc1S(=O)(=O)OC)C(C)=O.COC(C)C(C)=O.[H][H]
InChIInChI=1S/C14H19NO6S.C5H10O2.4CH4.H2/c1-10(16)14(2,20-3)9-13(17)15-11-7-5-6-8-12(11)22(18,19)21-4;1-4(6)5(2)7-3;;;;;/h5-8H,9H2,1-4H3,(H,15,17);5H,1-3H3;4*1H4;1H
InChIKeyYYFXXVULDJYPAA-UHFFFAOYSA-N
MW497.70 g/mol
LogP4.75
Rot. Bonds9

About methane;3-methoxybutan-2-one;methyl 2-[(3-methoxy-3-methyl-4-oxopentanoyl)amino]benzenesulfonate;molecular hydrogen

methane;3-methoxybutan-2-one;methyl 2-[(3-methoxy-3-methyl-4-oxopentanoyl)amino]benzenesulfonate;molecular hydrogen (PubChem CID 162048578) has the molecular formula C23H47NO8S and a molecular weight of 497.70 g/mol. Its IUPAC name is methane;3-methoxybutan-2-one;methyl 2-[(3-methoxy-3-methyl-4-oxopentanoyl)amino]benzenesulfonate;molecular hydrogen.

Molecular Properties

Compound Namemethane;3-methoxybutan-2-one;methyl 2-[(3-methoxy-3-methyl-4-oxopentanoyl)amino]benzenesulfonate;molecular hydrogen
PubChem CID162048578
Molecular FormulaC23H47NO8S
Molecular Weight497.70 g/mol
Exact Mass497.30
IUPAC Namemethane;3-methoxybutan-2-one;methyl 2-[(3-methoxy-3-methyl-4-oxopentanoyl)amino]benzenesulfonate;molecular hydrogen
SMILESC.C.C.C.COC(C)(CC(=O)Nc1ccccc1S(=O)(=O)OC)C(C)=O.COC(C)C(C)=O.[H][H]
InChIInChI=1S/C14H19NO6S.C5H10O2.4CH4.H2/c1-10(16)14(2,20-3)9-13(17)15-11-7-5-6-8-12(11)22(18,19)21-4;1-4(6)5(2)7-3;;;;;/h5-8H,9H2,1-4H3,(H,15,17);5H,1-3H3;4*1H4;1H
InChIKeyYYFXXVULDJYPAA-UHFFFAOYSA-N
XLogP4.75
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.70
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methane;3-methoxybutan-2-one;methyl 2-[(3-methoxy-3-methyl-4-oxopentanoyl)amino]benzenesulfonate;molecular hydrogen with MolForge

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Related Compounds

methane;[1-(2-methoxysulfonylanilino)-1,4-dioxopentan-3-yl] 2-methoxy-2-phenylacetate;molecular hydrogen
CID 160988818
[9-(2-methoxysulfonylanilino)-2,9-dioxononan-3-yl] 2-methoxypropanoate;molecular hydrogen
CID 159295732
[3-[2-(2-methoxysulfonylanilino)-2-oxoethyl]-5-oxohexyl] 2-methoxypropanoate
CID 58749996
2-[(3-ethyl-3-methoxy-4-oxopentanoyl)amino]benzenesulfonic acid;methane;3-methoxypentan-2-one;hydrofluoride
CID 158882060
methane;4-methoxy-6-phenylhexan-2-one;methyl 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]benzenesulfonate;molecular hydrogen
CID 160669791
methane;2-[[4-(2-methoxypropanoyloxy)-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride
CID 159437706
2-[[3-acetyl-6-(2-methoxypropanoyloxy)hexanoyl]amino]benzenesulfonic acid
CID 58838665
4-amino-N-(2-ethylsulfonylphenyl)-3-methoxybutanamide
CID 103154459
4-amino-3-methoxy-N-[2-(methylsulfamoyl)phenyl]butanamide
CID 103154438
N-[2-(difluoromethylsulfonyl)phenyl]-2-propan-2-yloxyacetamide
CID 115593870
methane;2-[[3-[2-(2-methoxypropanoyloxy)ethyl]-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride
CID 159216229
methane;2-[[3-(2-methoxypropanoyloxy)-7-oxooctanoyl]amino]benzenesulfonic acid;hydrofluoride
CID 157141421

Frequently Asked Questions

What is the IUPAC name of methane;3-methoxybutan-2-one;methyl 2-[(3-methoxy-3-methyl-4-oxopentanoyl)amino]benzenesulfonate;molecular hydrogen?
The IUPAC name of methane;3-methoxybutan-2-one;methyl 2-[(3-methoxy-3-methyl-4-oxopentanoyl)amino]benzenesulfonate;molecular hydrogen (CID 162048578) is methane;3-methoxybutan-2-one;methyl 2-[(3-methoxy-3-methyl-4-oxopentanoyl)amino]benzenesulfonate;molecular hydrogen.
What is the SMILES notation for methane;3-methoxybutan-2-one;methyl 2-[(3-methoxy-3-methyl-4-oxopentanoyl)amino]benzenesulfonate;molecular hydrogen?
The canonical SMILES for methane;3-methoxybutan-2-one;methyl 2-[(3-methoxy-3-methyl-4-oxopentanoyl)amino]benzenesulfonate;molecular hydrogen is C.C.C.C.COC(C)(CC(=O)Nc1ccccc1S(=O)(=O)OC)C(C)=O.COC(C)C(C)=O.[H][H].
What is the InChIKey of methane;3-methoxybutan-2-one;methyl 2-[(3-methoxy-3-methyl-4-oxopentanoyl)amino]benzenesulfonate;molecular hydrogen?
The InChIKey is YYFXXVULDJYPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S.C5H10O2.4CH4.H2/c1-10(16)14(2,20-3)9-13(17)15-11-7-5-6-8-12(11)22(18,19)21-4;1-4(6)5(2)7-3;;;;;/h5-8H,9H2,1-4H3,(H,15,17);5H,1-3H3;4*1H4;1H.
What are the key properties of methane;3-methoxybutan-2-one;methyl 2-[(3-methoxy-3-methyl-4-oxopentanoyl)amino]benzenesulfonate;molecular hydrogen?
methane;3-methoxybutan-2-one;methyl 2-[(3-methoxy-3-methyl-4-oxopentanoyl)amino]benzenesulfonate;molecular hydrogen has a molecular weight of 497.70 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-methoxybutan-2-one;methyl 2-[(3-methoxy-3-methyl-4-oxopentanoyl)amino]benzenesulfonate;molecular hydrogen is sourced from PubChem (CID 162048578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).