ethyl N-[[3-(3-aminoprop-1-ynyl)-5-methylphenyl]sulfamoyl]carbamate

C13H17N3O4S — CID 107579336

IUPACethyl N-[[3-(3-aminoprop-1-ynyl)-5-methylphenyl]sulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)Nc1cc(C)cc(C#CCN)c1
InChIInChI=1S/C13H17N3O4S/c1-3-20-13(17)16-21(18,19)15-12-8-10(2)7-11(9-12)5-4-6-14/h7-9,15H,3,6,14H2,1-2H3,(H,16,17)
InChIKeyJFGLLMUAKVNPCG-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.71
Rot. Bonds4

About ethyl N-[[3-(3-aminoprop-1-ynyl)-5-methylphenyl]sulfamoyl]carbamate

ethyl N-[[3-(3-aminoprop-1-ynyl)-5-methylphenyl]sulfamoyl]carbamate (PubChem CID 107579336) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl N-[[3-(3-aminoprop-1-ynyl)-5-methylphenyl]sulfamoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[3-(3-aminoprop-1-ynyl)-5-methylphenyl]sulfamoyl]carbamate
PubChem CID107579336
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Nameethyl N-[[3-(3-aminoprop-1-ynyl)-5-methylphenyl]sulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)Nc1cc(C)cc(C#CCN)c1
InChIInChI=1S/C13H17N3O4S/c1-3-20-13(17)16-21(18,19)15-12-8-10(2)7-11(9-12)5-4-6-14/h7-9,15H,3,6,14H2,1-2H3,(H,16,17)
InChIKeyJFGLLMUAKVNPCG-UHFFFAOYSA-N
XLogP0.71
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465642
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-ethoxyacetamide
CID 107578672
ethyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465640
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide
CID 107578597
methyl N-[[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfamoyl]carbamate
CID 114465787
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-ethoxybutanamide
CID 107578510
ethyl N-[(2-amino-6-bromo-4-methylphenyl)sulfamoyl]carbamate
CID 114461807
ethyl N-[(3-bromo-4-chlorophenyl)sulfamoyl]carbamate
CID 114463867
methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate
CID 107579194
ethyl N-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]carbamate
CID 106954598
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]oxane-4-carboxamide
CID 107578525
3-(3-aminoprop-1-ynyl)-N-(methylsulfamoyl)aniline
CID 114812051

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3-(3-aminoprop-1-ynyl)-5-methylphenyl]sulfamoyl]carbamate?
The IUPAC name of ethyl N-[[3-(3-aminoprop-1-ynyl)-5-methylphenyl]sulfamoyl]carbamate (CID 107579336) is ethyl N-[[3-(3-aminoprop-1-ynyl)-5-methylphenyl]sulfamoyl]carbamate.
What is the SMILES notation for ethyl N-[[3-(3-aminoprop-1-ynyl)-5-methylphenyl]sulfamoyl]carbamate?
The canonical SMILES for ethyl N-[[3-(3-aminoprop-1-ynyl)-5-methylphenyl]sulfamoyl]carbamate is CCOC(=O)NS(=O)(=O)Nc1cc(C)cc(C#CCN)c1.
What is the InChIKey of ethyl N-[[3-(3-aminoprop-1-ynyl)-5-methylphenyl]sulfamoyl]carbamate?
The InChIKey is JFGLLMUAKVNPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-3-20-13(17)16-21(18,19)15-12-8-10(2)7-11(9-12)5-4-6-14/h7-9,15H,3,6,14H2,1-2H3,(H,16,17).
What are the key properties of ethyl N-[[3-(3-aminoprop-1-ynyl)-5-methylphenyl]sulfamoyl]carbamate?
ethyl N-[[3-(3-aminoprop-1-ynyl)-5-methylphenyl]sulfamoyl]carbamate has a molecular weight of 311.36 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3-(3-aminoprop-1-ynyl)-5-methylphenyl]sulfamoyl]carbamate is sourced from PubChem (CID 107579336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).