tert-butyl N-[2-[(2-amino-5-fluorophenyl)sulfonylamino]ethyl]carbamate

C13H20FN3O4S — CID 104932760

IUPACtert-butyl N-[2-[(2-amino-5-fluorophenyl)sulfonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNS(=O)(=O)c1cc(F)ccc1N
InChIInChI=1S/C13H20FN3O4S/c1-13(2,3)21-12(18)16-6-7-17-22(19,20)11-8-9(14)4-5-10(11)15/h4-5,8,17H,6-7,15H2,1-3H3,(H,16,18)
InChIKeyMTUHSJSMFNYJDB-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.21
Rot. Bonds5

About tert-butyl N-[2-[(2-amino-5-fluorophenyl)sulfonylamino]ethyl]carbamate

tert-butyl N-[2-[(2-amino-5-fluorophenyl)sulfonylamino]ethyl]carbamate (PubChem CID 104932760) has the molecular formula C13H20FN3O4S and a molecular weight of 333.39 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-amino-5-fluorophenyl)sulfonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-amino-5-fluorophenyl)sulfonylamino]ethyl]carbamate
PubChem CID104932760
Molecular FormulaC13H20FN3O4S
Molecular Weight333.39 g/mol
Exact Mass333.12
IUPAC Nametert-butyl N-[2-[(2-amino-5-fluorophenyl)sulfonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNS(=O)(=O)c1cc(F)ccc1N
InChIInChI=1S/C13H20FN3O4S/c1-13(2,3)21-12(18)16-6-7-17-22(19,20)11-8-9(14)4-5-10(11)15/h4-5,8,17H,6-7,15H2,1-3H3,(H,16,18)
InChIKeyMTUHSJSMFNYJDB-UHFFFAOYSA-N
XLogP1.21
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(5-amino-2,4-difluorophenyl)sulfonylamino]ethyl]carbamate
CID 104932750
tert-butyl N-[2-(2-amino-5-fluoroanilino)ethyl]carbamate
CID 114518011
tert-butyl N-[2-[(3-fluorophenyl)sulfonylamino]ethyl]carbamate
CID 164548562
tert-butyl N-[2-[(3-amino-2,6-dimethylphenyl)sulfonylamino]ethyl]carbamate
CID 104932785
tert-butyl N-[2-[(2-amino-4-cyanophenyl)sulfonylamino]ethyl]carbamate
CID 104932801
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
2-amino-N-[2-(dimethylamino)ethyl]-5-fluorobenzenesulfonamide
CID 54888461
2-amino-5-fluoro-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106333204
tert-butyl N-[2-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylamino]ethyl]carbamate
CID 90326401
2-amino-N-(2-butoxyethyl)-5-fluorobenzenesulfonamide
CID 61171428
tert-butyl N-[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate
CID 162639899
2-amino-5-fluoro-N-(2-phenylethyl)benzenesulfonamide
CID 60985914

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-amino-5-fluorophenyl)sulfonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-amino-5-fluorophenyl)sulfonylamino]ethyl]carbamate (CID 104932760) is tert-butyl N-[2-[(2-amino-5-fluorophenyl)sulfonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-amino-5-fluorophenyl)sulfonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-amino-5-fluorophenyl)sulfonylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNS(=O)(=O)c1cc(F)ccc1N.
What is the InChIKey of tert-butyl N-[2-[(2-amino-5-fluorophenyl)sulfonylamino]ethyl]carbamate?
The InChIKey is MTUHSJSMFNYJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O4S/c1-13(2,3)21-12(18)16-6-7-17-22(19,20)11-8-9(14)4-5-10(11)15/h4-5,8,17H,6-7,15H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[2-[(2-amino-5-fluorophenyl)sulfonylamino]ethyl]carbamate?
tert-butyl N-[2-[(2-amino-5-fluorophenyl)sulfonylamino]ethyl]carbamate has a molecular weight of 333.39 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-amino-5-fluorophenyl)sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 104932760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).