ethyl 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate

C14H17NO5S — CID 61459097

IUPACethyl 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)Nc1cccc(C#CCO)c1
InChIInChI=1S/C14H17NO5S/c1-2-20-14(17)8-10-21(18,19)15-13-7-3-5-12(11-13)6-4-9-16/h3,5,7,11,15-16H,2,8-10H2,1H3
InChIKeyYACRRMBSYLSEFP-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.73
Rot. Bonds6

About ethyl 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate

ethyl 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate (PubChem CID 61459097) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate
PubChem CID61459097
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Nameethyl 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)Nc1cccc(C#CCO)c1
InChIInChI=1S/C14H17NO5S/c1-2-20-14(17)8-10-21(18,19)15-13-7-3-5-12(11-13)6-4-9-16/h3,5,7,11,15-16H,2,8-10H2,1H3
InChIKeyYACRRMBSYLSEFP-UHFFFAOYSA-N
XLogP0.73
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.73
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 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate
CID 61457345
ethyl 3-[[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]propanoate
CID 102821599
methyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate
CID 61458598
methyl 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]acetate
CID 61456773
3-[3-(methylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811667
3-[3-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811666
methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate
CID 61458493
ethyl 3-[(3-amino-4-ethylphenyl)sulfamoyl]propanoate
CID 61459123
ethyl 3-[(4-aminophenyl)sulfamoyl]propanoate
CID 54951727
ethyl 3-[(4-hydroxyphenyl)sulfamoyl]propanoate
CID 54951576
ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate
CID 63334333
ethyl N-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465642

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate?
The IUPAC name of ethyl 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate (CID 61459097) is ethyl 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate.
What is the SMILES notation for ethyl 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate?
The canonical SMILES for ethyl 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate is CCOC(=O)CCS(=O)(=O)Nc1cccc(C#CCO)c1.
What is the InChIKey of ethyl 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate?
The InChIKey is YACRRMBSYLSEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-2-20-14(17)8-10-21(18,19)15-13-7-3-5-12(11-13)6-4-9-16/h3,5,7,11,15-16H,2,8-10H2,1H3.
What are the key properties of ethyl 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate?
ethyl 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate has a molecular weight of 311.36 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate is sourced from PubChem (CID 61459097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).