methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate

C16H21NO5S — CID 54394859

IUPACmethyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate
SMILESCC#CCOc1ccc(S(=O)(=O)NC(C(=O)OC)C(C)C)cc1
InChIInChI=1S/C16H21NO5S/c1-5-6-11-22-13-7-9-14(10-8-13)23(19,20)17-15(12(2)3)16(18)21-4/h7-10,12,15,17H,11H2,1-4H3
InChIKeyVJFBRPLZVPUXLD-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.56
Rot. Bonds7

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

methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 54394859) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate
PubChem CID54394859
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Namemethyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate
SMILESCC#CCOc1ccc(S(=O)(=O)NC(C(=O)OC)C(C)C)cc1
InChIInChI=1S/C16H21NO5S/c1-5-6-11-22-13-7-9-14(10-8-13)23(19,20)17-15(12(2)3)16(18)21-4/h7-10,12,15,17H,11H2,1-4H3
InChIKeyVJFBRPLZVPUXLD-UHFFFAOYSA-N
XLogP1.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22644980
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxybutanediamide
CID 10316165
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 (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 141119805
methyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanoate
CID 50906677
ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate
CID 11336677
methyl 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate
CID 22644706
methyl 2-[(4-isocyanophenyl)sulfonylamino]-3-methylbutanoate
CID 18340841
methyl (2R)-2-[[4-(6-(18F)fluorohex-1-ynyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 10992236
3-(2-bromoethoxy)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid
CID 22645004

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate (CID 54394859) is methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate is CC#CCOc1ccc(S(=O)(=O)NC(C(=O)OC)C(C)C)cc1.
What is the InChIKey of methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is VJFBRPLZVPUXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-5-6-11-22-13-7-9-14(10-8-13)23(19,20)17-15(12(2)3)16(18)21-4/h7-10,12,15,17H,11H2,1-4H3.
What are the key properties of methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate?
methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 339.41 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 54394859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).