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

C14H18N2O4S — CID 63334764

IUPACmethyl 3-[[3-(3-aminoprop-1-ynyl)-4-methylphenyl]sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)Nc1ccc(C)c(C#CCN)c1
InChIInChI=1S/C14H18N2O4S/c1-11-5-6-13(10-12(11)4-3-8-15)16-21(18,19)9-7-14(17)20-2/h5-6,10,16H,7-9,15H2,1-2H3
InChIKeyINZZYAKZKWUOAL-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.61
Rot. Bonds5

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

methyl 3-[[3-(3-aminoprop-1-ynyl)-4-methylphenyl]sulfamoyl]propanoate (PubChem CID 63334764) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl 3-[[3-(3-aminoprop-1-ynyl)-4-methylphenyl]sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-(3-aminoprop-1-ynyl)-4-methylphenyl]sulfamoyl]propanoate
PubChem CID63334764
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Namemethyl 3-[[3-(3-aminoprop-1-ynyl)-4-methylphenyl]sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)Nc1ccc(C)c(C#CCN)c1
InChIInChI=1S/C14H18N2O4S/c1-11-5-6-13(10-12(11)4-3-8-15)16-21(18,19)9-7-14(17)20-2/h5-6,10,16H,7-9,15H2,1-2H3
InChIKeyINZZYAKZKWUOAL-UHFFFAOYSA-N
XLogP0.61
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 ≤ 50.61
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

N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]butane-1-sulfonamide
CID 63334556
methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate
CID 61458493
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-1-methylsulfonylmethanesulfonamide
CID 82842279
ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate
CID 63334333
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide
CID 63333882
methyl N-[[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfamoyl]carbamate
CID 114465787
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-2-methoxy-2-methylpropanamide
CID 103021981
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021982
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]piperidine-1-sulfonamide
CID 63333676
5-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-methylbenzoic acid
CID 63653859
methyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate
CID 60675335
methyl 4-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoate
CID 60675409

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(3-aminoprop-1-ynyl)-4-methylphenyl]sulfamoyl]propanoate?
The IUPAC name of methyl 3-[[3-(3-aminoprop-1-ynyl)-4-methylphenyl]sulfamoyl]propanoate (CID 63334764) is methyl 3-[[3-(3-aminoprop-1-ynyl)-4-methylphenyl]sulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[[3-(3-aminoprop-1-ynyl)-4-methylphenyl]sulfamoyl]propanoate?
The canonical SMILES for methyl 3-[[3-(3-aminoprop-1-ynyl)-4-methylphenyl]sulfamoyl]propanoate is COC(=O)CCS(=O)(=O)Nc1ccc(C)c(C#CCN)c1.
What is the InChIKey of methyl 3-[[3-(3-aminoprop-1-ynyl)-4-methylphenyl]sulfamoyl]propanoate?
The InChIKey is INZZYAKZKWUOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-11-5-6-13(10-12(11)4-3-8-15)16-21(18,19)9-7-14(17)20-2/h5-6,10,16H,7-9,15H2,1-2H3.
What are the key properties of methyl 3-[[3-(3-aminoprop-1-ynyl)-4-methylphenyl]sulfamoyl]propanoate?
methyl 3-[[3-(3-aminoprop-1-ynyl)-4-methylphenyl]sulfamoyl]propanoate has a molecular weight of 310.38 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(3-aminoprop-1-ynyl)-4-methylphenyl]sulfamoyl]propanoate is sourced from PubChem (CID 63334764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).