methyl 2-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanoate

C13H16N2O4S — CID 61498035

IUPACmethyl 2-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1ccc(C#CCN)cc1
InChIInChI=1S/C13H16N2O4S/c1-10(13(16)19-2)15-20(17,18)12-7-5-11(6-8-12)4-3-9-14/h5-8,10,15H,9,14H2,1-2H3
InChIKeyVJCZYYZCHVJMBM-UHFFFAOYSA-N
MW296.35 g/mol
LogP-0.16
Rot. Bonds4

About methyl 2-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanoate

methyl 2-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanoate (PubChem CID 61498035) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is methyl 2-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanoate
PubChem CID61498035
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Namemethyl 2-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1ccc(C#CCN)cc1
InChIInChI=1S/C13H16N2O4S/c1-10(13(16)19-2)15-20(17,18)12-7-5-11(6-8-12)4-3-9-14/h5-8,10,15H,9,14H2,1-2H3
InChIKeyVJCZYYZCHVJMBM-UHFFFAOYSA-N
XLogP-0.16
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 5-0.16
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

4-(3-aminoprop-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 60844645
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]propanoate
CID 65480230
methyl (2R)-2-[[4-(6-(18F)fluorohex-1-ynyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 10992236
methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate
CID 87040237
methyl 2-[(4-tert-butylphenyl)sulfonylamino]propanoate
CID 60626142
methyl (2S)-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 87040440
methyl 2-[[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]propanoate
CID 61497994
3-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanamide
CID 54926683
4-(3-aminoprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 62640361
methyl 2-[(3-amino-4-hydroxyphenyl)sulfonylamino]propanoate
CID 54959326
4-(3-aminoprop-1-ynyl)-N-(4-methylpentyl)benzenesulfonamide
CID 63004010

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanoate?
The IUPAC name of methyl 2-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanoate (CID 61498035) is methyl 2-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for methyl 2-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanoate is COC(=O)C(C)NS(=O)(=O)c1ccc(C#CCN)cc1.
What is the InChIKey of methyl 2-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanoate?
The InChIKey is VJCZYYZCHVJMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-10(13(16)19-2)15-20(17,18)12-7-5-11(6-8-12)4-3-9-14/h5-8,10,15H,9,14H2,1-2H3.
What are the key properties of methyl 2-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanoate?
methyl 2-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanoate has a molecular weight of 296.35 g/mol, XLogP of -0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 61498035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).