propan-2-yl N-[(2-aminophenyl)-propylsulfamoyl]carbamate

C13H21N3O4S — CID 114461730

IUPACpropan-2-yl N-[(2-aminophenyl)-propylsulfamoyl]carbamate
SMILESCCCN(c1ccccc1N)S(=O)(=O)NC(=O)OC(C)C
InChIInChI=1S/C13H21N3O4S/c1-4-9-16(12-8-6-5-7-11(12)14)21(18,19)15-13(17)20-10(2)3/h5-8,10H,4,9,14H2,1-3H3,(H,15,17)
InChIKeyZCLISNFRIZXQEW-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.86
Rot. Bonds6

About propan-2-yl N-[(2-aminophenyl)-propylsulfamoyl]carbamate

propan-2-yl N-[(2-aminophenyl)-propylsulfamoyl]carbamate (PubChem CID 114461730) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is propan-2-yl N-[(2-aminophenyl)-propylsulfamoyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2-aminophenyl)-propylsulfamoyl]carbamate
PubChem CID114461730
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Namepropan-2-yl N-[(2-aminophenyl)-propylsulfamoyl]carbamate
SMILESCCCN(c1ccccc1N)S(=O)(=O)NC(=O)OC(C)C
InChIInChI=1S/C13H21N3O4S/c1-4-9-16(12-8-6-5-7-11(12)14)21(18,19)15-13(17)20-10(2)3/h5-8,10H,4,9,14H2,1-3H3,(H,15,17)
InChIKeyZCLISNFRIZXQEW-UHFFFAOYSA-N
XLogP1.86
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2-aminophenyl)-propylsulfamoyl]carbamate?
The IUPAC name of propan-2-yl N-[(2-aminophenyl)-propylsulfamoyl]carbamate (CID 114461730) is propan-2-yl N-[(2-aminophenyl)-propylsulfamoyl]carbamate.
What is the SMILES notation for propan-2-yl N-[(2-aminophenyl)-propylsulfamoyl]carbamate?
The canonical SMILES for propan-2-yl N-[(2-aminophenyl)-propylsulfamoyl]carbamate is CCCN(c1ccccc1N)S(=O)(=O)NC(=O)OC(C)C.
What is the InChIKey of propan-2-yl N-[(2-aminophenyl)-propylsulfamoyl]carbamate?
The InChIKey is ZCLISNFRIZXQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-4-9-16(12-8-6-5-7-11(12)14)21(18,19)15-13(17)20-10(2)3/h5-8,10H,4,9,14H2,1-3H3,(H,15,17).
What are the key properties of propan-2-yl N-[(2-aminophenyl)-propylsulfamoyl]carbamate?
propan-2-yl N-[(2-aminophenyl)-propylsulfamoyl]carbamate has a molecular weight of 315.40 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2-aminophenyl)-propylsulfamoyl]carbamate is sourced from PubChem (CID 114461730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).