methyl 2-[(4-isocyanophenyl)sulfonylamino]-3-methylbutanoate

C13H16N2O4S — CID 18340841

IUPACmethyl 2-[(4-isocyanophenyl)sulfonylamino]-3-methylbutanoate
SMILES[C-]#[N+]c1ccc(S(=O)(=O)NC(C(=O)OC)C(C)C)cc1
InChIInChI=1S/C13H16N2O4S/c1-9(2)12(13(16)19-4)15-20(17,18)11-7-5-10(14-3)6-8-11/h5-9,12,15H,1-2,4H3
InChIKeyXWTMTKPKCMYARF-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.71
Rot. Bonds5

About methyl 2-[(4-isocyanophenyl)sulfonylamino]-3-methylbutanoate

methyl 2-[(4-isocyanophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 18340841) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is methyl 2-[(4-isocyanophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-isocyanophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID18340841
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Namemethyl 2-[(4-isocyanophenyl)sulfonylamino]-3-methylbutanoate
SMILES[C-]#[N+]c1ccc(S(=O)(=O)NC(C(=O)OC)C(C)C)cc1
InChIInChI=1S/C13H16N2O4S/c1-9(2)12(13(16)19-4)15-20(17,18)11-7-5-10(14-3)6-8-11/h5-9,12,15H,1-2,4H3
InChIKeyXWTMTKPKCMYARF-UHFFFAOYSA-N
XLogP1.71
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)sulfamoyl]benzoate
CID 17411637
methyl 4-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]benzoate
CID 40855028
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
methyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 43452042
methyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 81440799
methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 54394859
methyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanoate
CID 50906677
methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 3680646
methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate
CID 10914072
methyl (2R)-2-[[4-(6-(18F)fluorohex-1-ynyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 10992236
tert-butyl (2R)-2-[(4-aminophenyl)sulfonylamino]-3-methylbutanoate
CID 10496531
2-[(4-hydroxyphenyl)sulfonylamino]-3-methylbutanamide
CID 106346489

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-isocyanophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(4-isocyanophenyl)sulfonylamino]-3-methylbutanoate (CID 18340841) is methyl 2-[(4-isocyanophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(4-isocyanophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(4-isocyanophenyl)sulfonylamino]-3-methylbutanoate is [C-]#[N+]c1ccc(S(=O)(=O)NC(C(=O)OC)C(C)C)cc1.
What is the InChIKey of methyl 2-[(4-isocyanophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is XWTMTKPKCMYARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-9(2)12(13(16)19-4)15-20(17,18)11-7-5-10(14-3)6-8-11/h5-9,12,15H,1-2,4H3.
What are the key properties of methyl 2-[(4-isocyanophenyl)sulfonylamino]-3-methylbutanoate?
methyl 2-[(4-isocyanophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 296.35 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-isocyanophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 18340841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).