methyl 3-[[5-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfonylamino]propanoate

C14H18N2O4S — CID 61299363

IUPACmethyl 3-[[5-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1cc(C#CCN)ccc1C
InChIInChI=1S/C14H18N2O4S/c1-11-5-6-12(4-3-8-15)10-13(11)21(18,19)16-9-7-14(17)20-2/h5-6,10,16H,7-9,15H2,1-2H3
InChIKeyVFRKLBGJDNJYIW-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.15
Rot. Bonds5

About methyl 3-[[5-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfonylamino]propanoate

methyl 3-[[5-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfonylamino]propanoate (PubChem CID 61299363) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl 3-[[5-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfonylamino]propanoate
PubChem CID61299363
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Namemethyl 3-[[5-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1cc(C#CCN)ccc1C
InChIInChI=1S/C14H18N2O4S/c1-11-5-6-12(4-3-8-15)10-13(11)21(18,19)16-9-7-14(17)20-2/h5-6,10,16H,7-9,15H2,1-2H3
InChIKeyVFRKLBGJDNJYIW-UHFFFAOYSA-N
XLogP0.15
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 3-[[5-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfonylamino]propanoate with MolForge

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Related Compounds

5-(3-aminoprop-1-ynyl)-N-ethyl-2-methylbenzenesulfonamide
CID 60844439
5-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-2-methylbenzenesulfonamide
CID 54926307
5-(3-aminoprop-1-ynyl)-N-(cyclopentylmethyl)-2-methylbenzenesulfonamide
CID 60843963
methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoate
CID 78907308
2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]ethyl carbamate
CID 83206040
5-(3-aminoprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60846015
5-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)-2-methylbenzenesulfonamide
CID 64605326
N-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822755
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63963333
methyl 3-[(4-amino-2-methoxyphenyl)sulfonylamino]propanoate
CID 43665942
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104764981
methyl 3-[(5-amino-2-methoxyphenyl)sulfonylamino]propanoate
CID 43665927

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfonylamino]propanoate?
The IUPAC name of methyl 3-[[5-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfonylamino]propanoate (CID 61299363) is methyl 3-[[5-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[[5-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[[5-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfonylamino]propanoate is COC(=O)CCNS(=O)(=O)c1cc(C#CCN)ccc1C.
What is the InChIKey of methyl 3-[[5-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfonylamino]propanoate?
The InChIKey is VFRKLBGJDNJYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-11-5-6-12(4-3-8-15)10-13(11)21(18,19)16-9-7-14(17)20-2/h5-6,10,16H,7-9,15H2,1-2H3.
What are the key properties of methyl 3-[[5-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfonylamino]propanoate?
methyl 3-[[5-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfonylamino]propanoate has a molecular weight of 310.38 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfonylamino]propanoate is sourced from PubChem (CID 61299363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).