methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate

C14H17NO5S — CID 61458493

IUPACmethyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)Nc1ccc(C#CCO)c(C)c1
InChIInChI=1S/C14H17NO5S/c1-11-10-13(6-5-12(11)4-3-8-16)15-21(18,19)9-7-14(17)20-2/h5-6,10,15-16H,7-9H2,1-2H3
InChIKeyWCCVRQJJFJNJBO-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.64
Rot. Bonds5

About methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate

methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate (PubChem CID 61458493) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate
PubChem CID61458493
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Namemethyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)Nc1ccc(C#CCO)c(C)c1
InChIInChI=1S/C14H17NO5S/c1-11-10-13(6-5-12(11)4-3-8-16)15-21(18,19)9-7-14(17)20-2/h5-6,10,15-16H,7-9H2,1-2H3
InChIKeyWCCVRQJJFJNJBO-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'}

Analyze methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]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 3-[[3-(3-aminoprop-1-ynyl)-4-methylphenyl]sulfamoyl]propanoate
CID 63334764
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide
CID 79592879
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide
CID 63333882
methyl 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate
CID 61457345
ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate
CID 63334333
ethyl 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate
CID 61459097
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]propane-1-sulfonamide
CID 65435687
methyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate
CID 61458598
5-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,3-dimethylbenzoic acid
CID 63021216
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]propanamide
CID 60803467
methyl N-[[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfamoyl]carbamate
CID 114465787
methyl 4-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoate
CID 60675409

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate?
The IUPAC name of methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate (CID 61458493) is methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate?
The canonical SMILES for methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate is COC(=O)CCS(=O)(=O)Nc1ccc(C#CCO)c(C)c1.
What is the InChIKey of methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate?
The InChIKey is WCCVRQJJFJNJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-11-10-13(6-5-12(11)4-3-8-16)15-21(18,19)9-7-14(17)20-2/h5-6,10,15-16H,7-9H2,1-2H3.
What are the key properties of methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate?
methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate 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 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate is sourced from PubChem (CID 61458493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).