methyl 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate

C14H17NO5S — CID 61457345

IUPACmethyl 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1cccc(C#CCO)c1
InChIInChI=1S/C14H17NO5S/c1-20-14(17)8-4-10-21(18,19)15-13-7-2-5-12(11-13)6-3-9-16/h2,5,7,11,15-16H,4,8-10H2,1H3
InChIKeyCRHAYJWNADTCBC-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.73
Rot. Bonds6

About methyl 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate

methyl 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate (PubChem CID 61457345) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate
PubChem CID61457345
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Namemethyl 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1cccc(C#CCO)c1
InChIInChI=1S/C14H17NO5S/c1-20-14(17)8-4-10-21(18,19)15-13-7-2-5-12(11-13)6-3-9-16/h2,5,7,11,15-16H,4,8-10H2,1H3
InChIKeyCRHAYJWNADTCBC-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 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate
CID 61458598
methyl 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]acetate
CID 61456773
ethyl 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate
CID 61459097
methyl 4-[(3-methoxyphenyl)sulfamoyl]butanoate
CID 61457533
methyl 4-[(3-sulfamoylphenyl)sulfamoyl]butanoate
CID 61457458
methyl 4-[(3-formylphenyl)sulfamoyl]butanoate
CID 106913005
methyl 6-[3-(methylamino)phenyl]hex-5-ynoate
CID 66954602
methyl 4-[[3-(trifluoromethyl)phenyl]sulfamoyl]butanoate
CID 61460357
3-[3-(methylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811667
N-[3-(3-aminoprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide
CID 63288341
methyl 4-[[3-(difluoromethoxy)phenyl]sulfamoyl]butanoate
CID 61460208
methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate
CID 61458493

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate?
The IUPAC name of methyl 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate (CID 61457345) is methyl 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)Nc1cccc(C#CCO)c1.
What is the InChIKey of methyl 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate?
The InChIKey is CRHAYJWNADTCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-20-14(17)8-4-10-21(18,19)15-13-7-2-5-12(11-13)6-3-9-16/h2,5,7,11,15-16H,4,8-10H2,1H3.
What are the key properties of methyl 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate?
methyl 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate 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 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate is sourced from PubChem (CID 61457345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).