tert-butyl N-[(4-chloro-2-fluorophenyl)sulfonylamino]carbamate

C11H14ClFN2O4S — CID 8500981

IUPACtert-butyl N-[(4-chloro-2-fluorophenyl)sulfonylamino]carbamate
SMILESCC(C)(C)OC(=O)NNS(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C11H14ClFN2O4S/c1-11(2,3)19-10(16)14-15-20(17,18)9-5-4-7(12)6-8(9)13/h4-6,15H,1-3H3,(H,14,16)
InChIKeyVHBPHGDYRWEUHQ-UHFFFAOYSA-N
MW324.76 g/mol
LogP2.20
Rot. Bonds3

About tert-butyl N-[(4-chloro-2-fluorophenyl)sulfonylamino]carbamate

tert-butyl N-[(4-chloro-2-fluorophenyl)sulfonylamino]carbamate (PubChem CID 8500981) has the molecular formula C11H14ClFN2O4S and a molecular weight of 324.76 g/mol. Its IUPAC name is tert-butyl N-[(4-chloro-2-fluorophenyl)sulfonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-chloro-2-fluorophenyl)sulfonylamino]carbamate
PubChem CID8500981
Molecular FormulaC11H14ClFN2O4S
Molecular Weight324.76 g/mol
Exact Mass324.03
IUPAC Nametert-butyl N-[(4-chloro-2-fluorophenyl)sulfonylamino]carbamate
SMILESCC(C)(C)OC(=O)NNS(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C11H14ClFN2O4S/c1-11(2,3)19-10(16)14-15-20(17,18)9-5-4-7(12)6-8(9)13/h4-6,15H,1-3H3,(H,14,16)
InChIKeyVHBPHGDYRWEUHQ-UHFFFAOYSA-N
XLogP2.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(4-chloro-2-fluorophenyl)sulfonylamino]carbamate?
The IUPAC name of tert-butyl N-[(4-chloro-2-fluorophenyl)sulfonylamino]carbamate (CID 8500981) is tert-butyl N-[(4-chloro-2-fluorophenyl)sulfonylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(4-chloro-2-fluorophenyl)sulfonylamino]carbamate?
The canonical SMILES for tert-butyl N-[(4-chloro-2-fluorophenyl)sulfonylamino]carbamate is CC(C)(C)OC(=O)NNS(=O)(=O)c1ccc(Cl)cc1F.
What is the InChIKey of tert-butyl N-[(4-chloro-2-fluorophenyl)sulfonylamino]carbamate?
The InChIKey is VHBPHGDYRWEUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2O4S/c1-11(2,3)19-10(16)14-15-20(17,18)9-5-4-7(12)6-8(9)13/h4-6,15H,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[(4-chloro-2-fluorophenyl)sulfonylamino]carbamate?
tert-butyl N-[(4-chloro-2-fluorophenyl)sulfonylamino]carbamate has a molecular weight of 324.76 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-chloro-2-fluorophenyl)sulfonylamino]carbamate is sourced from PubChem (CID 8500981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).