methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate

C14H17NO5S — CID 107579194

IUPACmethyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)Nc1cc(C)cc(C#CCCO)c1
InChIInChI=1S/C14H17NO5S/c1-11-7-12(5-3-4-6-16)9-13(8-11)15-21(18,19)10-14(17)20-2/h7-9,15-16H,4,6,10H2,1-2H3
InChIKeyLNFAHNYOXGSULO-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.64
Rot. Bonds5

About methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate

methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate (PubChem CID 107579194) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate
PubChem CID107579194
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Namemethyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)Nc1cc(C)cc(C#CCCO)c1
InChIInChI=1S/C14H17NO5S/c1-11-7-12(5-3-4-6-16)9-13(8-11)15-21(18,19)10-14(17)20-2/h7-9,15-16H,4,6,10H2,1-2H3
InChIKeyLNFAHNYOXGSULO-UHFFFAOYSA-N
XLogP0.64
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]acetate
CID 61456773
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea
CID 107578950
methyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate
CID 61458598
1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3-methylurea
CID 107578948
4-(3,5-dimethylphenyl)but-3-yn-1-ol
CID 60918613
methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylbenzoyl]-methylamino]acetate
CID 115999883
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 107578159
methyl 2-[[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]acetate
CID 61456844
methyl 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]acetate
CID 61456845
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide
CID 107578257
3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide
CID 115999769
N-[4-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide
CID 54922638

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate?
The IUPAC name of methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate (CID 107579194) is methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate.
What is the SMILES notation for methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate?
The canonical SMILES for methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate is COC(=O)CS(=O)(=O)Nc1cc(C)cc(C#CCCO)c1.
What is the InChIKey of methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate?
The InChIKey is LNFAHNYOXGSULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-11-7-12(5-3-4-6-16)9-13(8-11)15-21(18,19)10-14(17)20-2/h7-9,15-16H,4,6,10H2,1-2H3.
What are the key properties of methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate?
methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate has a molecular weight of 311.36 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate is sourced from PubChem (CID 107579194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).