methyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate

C14H17NO5S — CID 61458598

IUPACmethyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)Nc1cccc(C#CCCO)c1
InChIInChI=1S/C14H17NO5S/c1-20-14(17)8-10-21(18,19)15-13-7-4-6-12(11-13)5-2-3-9-16/h4,6-7,11,15-16H,3,8-10H2,1H3
InChIKeyFGJHGPNRBFVROV-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.73
Rot. Bonds6

About methyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate

methyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate (PubChem CID 61458598) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate
PubChem CID61458598
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Namemethyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)Nc1cccc(C#CCCO)c1
InChIInChI=1S/C14H17NO5S/c1-20-14(17)8-10-21(18,19)15-13-7-4-6-12(11-13)5-2-3-9-16/h4,6-7,11,15-16H,3,8-10H2,1H3
InChIKeyFGJHGPNRBFVROV-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'}

Analyze methyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate
CID 61457345
methyl 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]acetate
CID 61456773
ethyl 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate
CID 61459097
ethyl N-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465642
methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate
CID 107579194
1,1-difluoro-N-[3-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide
CID 60813589
methyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate
CID 60675335
methyl 6-[3-(methylamino)phenyl]hex-5-ynoate
CID 66954602
4-[3-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol
CID 114816397
N-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methoxypropanamide
CID 62590238
N-[3-(4-hydroxybut-1-ynyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103021832
N-[3-(3-aminoprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide
CID 63288341

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate?
The IUPAC name of methyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate (CID 61458598) is methyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate?
The canonical SMILES for methyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate is COC(=O)CCS(=O)(=O)Nc1cccc(C#CCCO)c1.
What is the InChIKey of methyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate?
The InChIKey is FGJHGPNRBFVROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-20-14(17)8-10-21(18,19)15-13-7-4-6-12(11-13)5-2-3-9-16/h4,6-7,11,15-16H,3,8-10H2,1H3.
What are the key properties of methyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate?
methyl 3-[[3-(4-hydroxybut-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 methyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate is sourced from PubChem (CID 61458598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).