ethyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate

C13H16N2O5S — CID 114465640

IUPACethyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)Nc1ccc(C#CCCO)cc1
InChIInChI=1S/C13H16N2O5S/c1-2-20-13(17)15-21(18,19)14-12-8-6-11(7-9-12)5-3-4-10-16/h6-9,14,16H,2,4,10H2,1H3,(H,15,17)
InChIKeyQPQPZCKSWOYVCE-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.82
Rot. Bonds5

About ethyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate

ethyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate (PubChem CID 114465640) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is ethyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
PubChem CID114465640
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Nameethyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)Nc1ccc(C#CCCO)cc1
InChIInChI=1S/C13H16N2O5S/c1-2-20-13(17)15-21(18,19)14-12-8-6-11(7-9-12)5-3-4-10-16/h6-9,14,16H,2,4,10H2,1H3,(H,15,17)
InChIKeyQPQPZCKSWOYVCE-UHFFFAOYSA-N
XLogP0.82
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate?
The IUPAC name of ethyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate (CID 114465640) is ethyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate.
What is the SMILES notation for ethyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate?
The canonical SMILES for ethyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate is CCOC(=O)NS(=O)(=O)Nc1ccc(C#CCCO)cc1.
What is the InChIKey of ethyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate?
The InChIKey is QPQPZCKSWOYVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-2-20-13(17)15-21(18,19)14-12-8-6-11(7-9-12)5-3-4-10-16/h6-9,14,16H,2,4,10H2,1H3,(H,15,17).
What are the key properties of ethyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate?
ethyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate has a molecular weight of 312.35 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate is sourced from PubChem (CID 114465640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).