methyl 2-[[4-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate

C14H18N2O4S — CID 61459272

IUPACmethyl 2-[[4-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)Nc1ccc(C#CCN)cc1C
InChIInChI=1S/C14H18N2O4S/c1-10-9-12(5-4-8-15)6-7-13(10)16-21(18,19)11(2)14(17)20-3/h6-7,9,11,16H,8,15H2,1-3H3
InChIKeyKRVQISPLKLAMON-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.61
Rot. Bonds4

About methyl 2-[[4-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate

methyl 2-[[4-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate (PubChem CID 61459272) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl 2-[[4-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate
PubChem CID61459272
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Namemethyl 2-[[4-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)Nc1ccc(C#CCN)cc1C
InChIInChI=1S/C14H18N2O4S/c1-10-9-12(5-4-8-15)6-7-13(10)16-21(18,19)11(2)14(17)20-3/h6-7,9,11,16H,8,15H2,1-3H3
InChIKeyKRVQISPLKLAMON-UHFFFAOYSA-N
XLogP0.61
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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

methyl 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate
CID 61459081
4-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylpropylsulfamoyl)aniline
CID 114816502
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpropane-2-sulfonamide
CID 63687882
methyl 2-[(4-amino-2-methylphenyl)sulfamoyl]propanoate
CID 54951259
methyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate
CID 60813432
2-methylpropyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate
CID 60813431
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-propan-2-yloxyacetamide
CID 112603664
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]cyclopentanesulfonamide
CID 105361546
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxypropanamide
CID 62589692
methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate
CID 106954607
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021948
methyl 2-[[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]acetate
CID 61456844

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate?
The IUPAC name of methyl 2-[[4-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate (CID 61459272) is methyl 2-[[4-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate.
What is the SMILES notation for methyl 2-[[4-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate?
The canonical SMILES for methyl 2-[[4-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate is COC(=O)C(C)S(=O)(=O)Nc1ccc(C#CCN)cc1C.
What is the InChIKey of methyl 2-[[4-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate?
The InChIKey is KRVQISPLKLAMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-10-9-12(5-4-8-15)6-7-13(10)16-21(18,19)11(2)14(17)20-3/h6-7,9,11,16H,8,15H2,1-3H3.
What are the key properties of methyl 2-[[4-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate?
methyl 2-[[4-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate has a molecular weight of 310.38 g/mol, XLogP of 0.61, 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)-2-methylphenyl]sulfamoyl]propanoate is sourced from PubChem (CID 61459272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).