tert-butyl N-[(4-amino-2-fluorophenyl)methylsulfamoyl]carbamate

C12H18FN3O4S — CID 86680228

IUPACtert-butyl N-[(4-amino-2-fluorophenyl)methylsulfamoyl]carbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)NCc1ccc(N)cc1F
InChIInChI=1S/C12H18FN3O4S/c1-12(2,3)20-11(17)16-21(18,19)15-7-8-4-5-9(14)6-10(8)13/h4-6,15H,7,14H2,1-3H3,(H,16,17)
InChIKeySYWSESPHIFFZJG-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.27
Rot. Bonds4

About tert-butyl N-[(4-amino-2-fluorophenyl)methylsulfamoyl]carbamate

tert-butyl N-[(4-amino-2-fluorophenyl)methylsulfamoyl]carbamate (PubChem CID 86680228) has the molecular formula C12H18FN3O4S and a molecular weight of 319.36 g/mol. Its IUPAC name is tert-butyl N-[(4-amino-2-fluorophenyl)methylsulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-amino-2-fluorophenyl)methylsulfamoyl]carbamate
PubChem CID86680228
Molecular FormulaC12H18FN3O4S
Molecular Weight319.36 g/mol
Exact Mass319.10
IUPAC Nametert-butyl N-[(4-amino-2-fluorophenyl)methylsulfamoyl]carbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)NCc1ccc(N)cc1F
InChIInChI=1S/C12H18FN3O4S/c1-12(2,3)20-11(17)16-21(18,19)15-7-8-4-5-9(14)6-10(8)13/h4-6,15H,7,14H2,1-3H3,(H,16,17)
InChIKeySYWSESPHIFFZJG-UHFFFAOYSA-N
XLogP1.27
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(4-amino-2-fluorophenyl)methylsulfamoyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056802
ethyl N-[[4-(aminomethyl)-2-fluorophenyl]methylsulfamoyl]carbamate
CID 114461411
tert-butyl N-[(2-bromo-4-tert-butyl-5-methoxyphenyl)methylsulfamoyl]carbamate
CID 59309479
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
methyl N-[(5-amino-2-fluorophenyl)sulfamoyl]carbamate
CID 114461484
ethyl N-[(4-carbamimidoyl-2-fluorophenyl)methylsulfamoyl]carbamate
CID 114467365
tert-butyl N-[[2-fluoro-4-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate
CID 89455636
tert-butyl N-(2,2,2-trifluoroethylsulfamoyl)carbamate
CID 155097174
[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 146597984
4-amino-2-fluoro-1-[(sulfinoamino)methyl]benzene
CID 69117152
tert-butyl N-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]carbamate
CID 59174464
tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
CID 78942148

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-amino-2-fluorophenyl)methylsulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[(4-amino-2-fluorophenyl)methylsulfamoyl]carbamate (CID 86680228) is tert-butyl N-[(4-amino-2-fluorophenyl)methylsulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-amino-2-fluorophenyl)methylsulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-amino-2-fluorophenyl)methylsulfamoyl]carbamate is CC(C)(C)OC(=O)NS(=O)(=O)NCc1ccc(N)cc1F.
What is the InChIKey of tert-butyl N-[(4-amino-2-fluorophenyl)methylsulfamoyl]carbamate?
The InChIKey is SYWSESPHIFFZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O4S/c1-12(2,3)20-11(17)16-21(18,19)15-7-8-4-5-9(14)6-10(8)13/h4-6,15H,7,14H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[(4-amino-2-fluorophenyl)methylsulfamoyl]carbamate?
tert-butyl N-[(4-amino-2-fluorophenyl)methylsulfamoyl]carbamate has a molecular weight of 319.36 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-amino-2-fluorophenyl)methylsulfamoyl]carbamate is sourced from PubChem (CID 86680228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).