ethyl N-[(4-aminophenyl)-propylsulfamoyl]carbamate

C12H19N3O4S — CID 114461735

IUPACethyl N-[(4-aminophenyl)-propylsulfamoyl]carbamate
SMILESCCCN(c1ccc(N)cc1)S(=O)(=O)NC(=O)OCC
InChIInChI=1S/C12H19N3O4S/c1-3-9-15(11-7-5-10(13)6-8-11)20(17,18)14-12(16)19-4-2/h5-8H,3-4,9,13H2,1-2H3,(H,14,16)
InChIKeyJBVYKELJEREMFL-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.48
Rot. Bonds6

About ethyl N-[(4-aminophenyl)-propylsulfamoyl]carbamate

ethyl N-[(4-aminophenyl)-propylsulfamoyl]carbamate (PubChem CID 114461735) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is ethyl N-[(4-aminophenyl)-propylsulfamoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-aminophenyl)-propylsulfamoyl]carbamate
PubChem CID114461735
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Nameethyl N-[(4-aminophenyl)-propylsulfamoyl]carbamate
SMILESCCCN(c1ccc(N)cc1)S(=O)(=O)NC(=O)OCC
InChIInChI=1S/C12H19N3O4S/c1-3-9-15(11-7-5-10(13)6-8-11)20(17,18)14-12(16)19-4-2/h5-8H,3-4,9,13H2,1-2H3,(H,14,16)
InChIKeyJBVYKELJEREMFL-UHFFFAOYSA-N
XLogP1.48
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-aminophenyl)-propylsulfamoyl]carbamate?
The IUPAC name of ethyl N-[(4-aminophenyl)-propylsulfamoyl]carbamate (CID 114461735) is ethyl N-[(4-aminophenyl)-propylsulfamoyl]carbamate.
What is the SMILES notation for ethyl N-[(4-aminophenyl)-propylsulfamoyl]carbamate?
The canonical SMILES for ethyl N-[(4-aminophenyl)-propylsulfamoyl]carbamate is CCCN(c1ccc(N)cc1)S(=O)(=O)NC(=O)OCC.
What is the InChIKey of ethyl N-[(4-aminophenyl)-propylsulfamoyl]carbamate?
The InChIKey is JBVYKELJEREMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-9-15(11-7-5-10(13)6-8-11)20(17,18)14-12(16)19-4-2/h5-8H,3-4,9,13H2,1-2H3,(H,14,16).
What are the key properties of ethyl N-[(4-aminophenyl)-propylsulfamoyl]carbamate?
ethyl N-[(4-aminophenyl)-propylsulfamoyl]carbamate has a molecular weight of 301.37 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-aminophenyl)-propylsulfamoyl]carbamate is sourced from PubChem (CID 114461735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).