methyl 4-(3-chloro-4-sulfamoylphenyl)but-3-ynoate

C11H10ClNO4S — CID 170470135

IUPACmethyl 4-(3-chloro-4-sulfamoylphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(S(N)(=O)=O)c(Cl)c1
InChIInChI=1S/C11H10ClNO4S/c1-17-11(14)4-2-3-8-5-6-10(9(12)7-8)18(13,15)16/h5-7H,4H2,1H3,(H2,13,15,16)
InChIKeyAEJJXAALFXVNAQ-UHFFFAOYSA-N
MW287.72 g/mol
LogP0.90
Rot. Bonds2

About methyl 4-(3-chloro-4-sulfamoylphenyl)but-3-ynoate

methyl 4-(3-chloro-4-sulfamoylphenyl)but-3-ynoate (PubChem CID 170470135) has the molecular formula C11H10ClNO4S and a molecular weight of 287.72 g/mol. Its IUPAC name is methyl 4-(3-chloro-4-sulfamoylphenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(3-chloro-4-sulfamoylphenyl)but-3-ynoate
PubChem CID170470135
Molecular FormulaC11H10ClNO4S
Molecular Weight287.72 g/mol
Exact Mass287.00
IUPAC Namemethyl 4-(3-chloro-4-sulfamoylphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(S(N)(=O)=O)c(Cl)c1
InChIInChI=1S/C11H10ClNO4S/c1-17-11(14)4-2-3-8-5-6-10(9(12)7-8)18(13,15)16/h5-7H,4H2,1H3,(H2,13,15,16)
InChIKeyAEJJXAALFXVNAQ-UHFFFAOYSA-N
XLogP0.90
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-fluoro-4-hydroxyphenyl)but-3-ynoate
CID 170469050
methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate
CID 170469163
methyl 4-(4-ethylphenyl)but-3-ynoate
CID 170469002
methyl 2-[[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]propanoate
CID 61497994
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate
CID 170469559
methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate
CID 170470553
methyl 4-[4-(chloromethyl)-3-fluorophenyl]but-3-ynoate
CID 170469299
methyl 4-[3-amino-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170470102
methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate
CID 170469772
methyl 4-(3-cyano-4-methoxyphenyl)but-3-ynoate
CID 170469935
methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate
CID 170469940

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloro-4-sulfamoylphenyl)but-3-ynoate?
The IUPAC name of methyl 4-(3-chloro-4-sulfamoylphenyl)but-3-ynoate (CID 170470135) is methyl 4-(3-chloro-4-sulfamoylphenyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(3-chloro-4-sulfamoylphenyl)but-3-ynoate?
The canonical SMILES for methyl 4-(3-chloro-4-sulfamoylphenyl)but-3-ynoate is COC(=O)CC#Cc1ccc(S(N)(=O)=O)c(Cl)c1.
What is the InChIKey of methyl 4-(3-chloro-4-sulfamoylphenyl)but-3-ynoate?
The InChIKey is AEJJXAALFXVNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4S/c1-17-11(14)4-2-3-8-5-6-10(9(12)7-8)18(13,15)16/h5-7H,4H2,1H3,(H2,13,15,16).
What are the key properties of methyl 4-(3-chloro-4-sulfamoylphenyl)but-3-ynoate?
methyl 4-(3-chloro-4-sulfamoylphenyl)but-3-ynoate has a molecular weight of 287.72 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloro-4-sulfamoylphenyl)but-3-ynoate is sourced from PubChem (CID 170470135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).