propan-2-yl N-[[4-(aminomethyl)-2-fluorophenyl]methylsulfamoyl]carbamate

C12H18FN3O4S — CID 114461410

IUPACpropan-2-yl N-[[4-(aminomethyl)-2-fluorophenyl]methylsulfamoyl]carbamate
SMILESCC(C)OC(=O)NS(=O)(=O)NCc1ccc(CN)cc1F
InChIInChI=1S/C12H18FN3O4S/c1-8(2)20-12(17)16-21(18,19)15-7-10-4-3-9(6-14)5-11(10)13/h3-5,8,15H,6-7,14H2,1-2H3,(H,16,17)
InChIKeyIEQMONSOKQNSTK-UHFFFAOYSA-N
MW319.36 g/mol
LogP0.75
Rot. Bonds6

About propan-2-yl N-[[4-(aminomethyl)-2-fluorophenyl]methylsulfamoyl]carbamate

propan-2-yl N-[[4-(aminomethyl)-2-fluorophenyl]methylsulfamoyl]carbamate (PubChem CID 114461410) has the molecular formula C12H18FN3O4S and a molecular weight of 319.36 g/mol. Its IUPAC name is propan-2-yl N-[[4-(aminomethyl)-2-fluorophenyl]methylsulfamoyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[[4-(aminomethyl)-2-fluorophenyl]methylsulfamoyl]carbamate
PubChem CID114461410
Molecular FormulaC12H18FN3O4S
Molecular Weight319.36 g/mol
Exact Mass319.10
IUPAC Namepropan-2-yl N-[[4-(aminomethyl)-2-fluorophenyl]methylsulfamoyl]carbamate
SMILESCC(C)OC(=O)NS(=O)(=O)NCc1ccc(CN)cc1F
InChIInChI=1S/C12H18FN3O4S/c1-8(2)20-12(17)16-21(18,19)15-7-10-4-3-9(6-14)5-11(10)13/h3-5,8,15H,6-7,14H2,1-2H3,(H,16,17)
InChIKeyIEQMONSOKQNSTK-UHFFFAOYSA-N
XLogP0.75
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[[4-(aminomethyl)-2-fluorophenyl]methylsulfamoyl]carbamate?
The IUPAC name of propan-2-yl N-[[4-(aminomethyl)-2-fluorophenyl]methylsulfamoyl]carbamate (CID 114461410) is propan-2-yl N-[[4-(aminomethyl)-2-fluorophenyl]methylsulfamoyl]carbamate.
What is the SMILES notation for propan-2-yl N-[[4-(aminomethyl)-2-fluorophenyl]methylsulfamoyl]carbamate?
The canonical SMILES for propan-2-yl N-[[4-(aminomethyl)-2-fluorophenyl]methylsulfamoyl]carbamate is CC(C)OC(=O)NS(=O)(=O)NCc1ccc(CN)cc1F.
What is the InChIKey of propan-2-yl N-[[4-(aminomethyl)-2-fluorophenyl]methylsulfamoyl]carbamate?
The InChIKey is IEQMONSOKQNSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O4S/c1-8(2)20-12(17)16-21(18,19)15-7-10-4-3-9(6-14)5-11(10)13/h3-5,8,15H,6-7,14H2,1-2H3,(H,16,17).
What are the key properties of propan-2-yl N-[[4-(aminomethyl)-2-fluorophenyl]methylsulfamoyl]carbamate?
propan-2-yl N-[[4-(aminomethyl)-2-fluorophenyl]methylsulfamoyl]carbamate has a molecular weight of 319.36 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[[4-(aminomethyl)-2-fluorophenyl]methylsulfamoyl]carbamate is sourced from PubChem (CID 114461410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).