tert-butyl N-[(2,3,4-trifluorophenyl)sulfonylamino]carbamate

C11H13F3N2O4S — CID 8500974

IUPACtert-butyl N-[(2,3,4-trifluorophenyl)sulfonylamino]carbamate
SMILESCC(C)(C)OC(=O)NNS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H13F3N2O4S/c1-11(2,3)20-10(17)15-16-21(18,19)7-5-4-6(12)8(13)9(7)14/h4-5,16H,1-3H3,(H,15,17)
InChIKeyHTEGGLVUBYYZIB-UHFFFAOYSA-N
MW326.30 g/mol
LogP1.82
Rot. Bonds3

About tert-butyl N-[(2,3,4-trifluorophenyl)sulfonylamino]carbamate

tert-butyl N-[(2,3,4-trifluorophenyl)sulfonylamino]carbamate (PubChem CID 8500974) has the molecular formula C11H13F3N2O4S and a molecular weight of 326.30 g/mol. Its IUPAC name is tert-butyl N-[(2,3,4-trifluorophenyl)sulfonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2,3,4-trifluorophenyl)sulfonylamino]carbamate
PubChem CID8500974
Molecular FormulaC11H13F3N2O4S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC Nametert-butyl N-[(2,3,4-trifluorophenyl)sulfonylamino]carbamate
SMILESCC(C)(C)OC(=O)NNS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H13F3N2O4S/c1-11(2,3)20-10(17)15-16-21(18,19)7-5-4-6(12)8(13)9(7)14/h4-5,16H,1-3H3,(H,15,17)
InChIKeyHTEGGLVUBYYZIB-UHFFFAOYSA-N
XLogP1.82
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2,3,4-trifluorophenyl)sulfonylamino]carbamate?
The IUPAC name of tert-butyl N-[(2,3,4-trifluorophenyl)sulfonylamino]carbamate (CID 8500974) is tert-butyl N-[(2,3,4-trifluorophenyl)sulfonylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(2,3,4-trifluorophenyl)sulfonylamino]carbamate?
The canonical SMILES for tert-butyl N-[(2,3,4-trifluorophenyl)sulfonylamino]carbamate is CC(C)(C)OC(=O)NNS(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of tert-butyl N-[(2,3,4-trifluorophenyl)sulfonylamino]carbamate?
The InChIKey is HTEGGLVUBYYZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4S/c1-11(2,3)20-10(17)15-16-21(18,19)7-5-4-6(12)8(13)9(7)14/h4-5,16H,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[(2,3,4-trifluorophenyl)sulfonylamino]carbamate?
tert-butyl N-[(2,3,4-trifluorophenyl)sulfonylamino]carbamate has a molecular weight of 326.30 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2,3,4-trifluorophenyl)sulfonylamino]carbamate is sourced from PubChem (CID 8500974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).