ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate

C14H17NO5S — CID 63334333

IUPACethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1ccc(C)c(C#CCO)c1
InChIInChI=1S/C14H17NO5S/c1-3-20-14(17)10-21(18,19)15-13-7-6-11(2)12(9-13)5-4-8-16/h6-7,9,15-16H,3,8,10H2,1-2H3
InChIKeyPPPBJKQZPHCZOV-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.64
Rot. Bonds5

About ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate

ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate (PubChem CID 63334333) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate
PubChem CID63334333
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Nameethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1ccc(C)c(C#CCO)c1
InChIInChI=1S/C14H17NO5S/c1-3-20-14(17)10-21(18,19)15-13-7-6-11(2)12(9-13)5-4-8-16/h6-7,9,15-16H,3,8,10H2,1-2H3
InChIKeyPPPBJKQZPHCZOV-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

N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide
CID 63333882
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropane-2-sulfonamide
CID 63687336
methyl 3-[[3-(3-aminoprop-1-ynyl)-4-methylphenyl]sulfamoyl]propanoate
CID 63334764
3-[2-methyl-5-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816451
methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate
CID 61458493
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]cyclohexanesulfonamide
CID 63334192
ethyl 2-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]acetate
CID 61457398
ethyl 2-[(3-amino-4-bromophenyl)sulfamoyl]acetate
CID 79767666
ethyl N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]carbamate
CID 55201745
ethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate
CID 81458920
ethyl 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate
CID 61459097
ethyl 2-[(4-amino-3-bromophenyl)sulfamoyl]acetate
CID 82861891

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate?
The IUPAC name of ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate (CID 63334333) is ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate.
What is the SMILES notation for ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate?
The canonical SMILES for ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate is CCOC(=O)CS(=O)(=O)Nc1ccc(C)c(C#CCO)c1.
What is the InChIKey of ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate?
The InChIKey is PPPBJKQZPHCZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-3-20-14(17)10-21(18,19)15-13-7-6-11(2)12(9-13)5-4-8-16/h6-7,9,15-16H,3,8,10H2,1-2H3.
What are the key properties of ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate?
ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-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 ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate is sourced from PubChem (CID 63334333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).