[(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluorobenzenesulfonate

C12H16F2N2O5S2 — CID 2822789

IUPAC[(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluorobenzenesulfonate
SMILESCC(C)(C)S(=O)(=O)CC(N)=NOS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H16F2N2O5S2/c1-12(2,3)22(17,18)7-11(15)16-21-23(19,20)10-5-4-8(13)6-9(10)14/h4-6H,7H2,1-3H3,(H2,15,16)
InChIKeyHQRFLIQMSCYBLG-UHFFFAOYSA-N
MW370.40 g/mol
LogP1.16
Rot. Bonds5

About [(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluorobenzenesulfonate

[(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluorobenzenesulfonate (PubChem CID 2822789) has the molecular formula C12H16F2N2O5S2 and a molecular weight of 370.40 g/mol. Its IUPAC name is [(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluorobenzenesulfonate.

Molecular Properties

Compound Name[(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluorobenzenesulfonate
PubChem CID2822789
Molecular FormulaC12H16F2N2O5S2
Molecular Weight370.40 g/mol
Exact Mass370.05
IUPAC Name[(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluorobenzenesulfonate
SMILESCC(C)(C)S(=O)(=O)CC(N)=NOS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H16F2N2O5S2/c1-12(2,3)22(17,18)7-11(15)16-21-23(19,20)10-5-4-8(13)6-9(10)14/h4-6H,7H2,1-3H3,(H2,15,16)
InChIKeyHQRFLIQMSCYBLG-UHFFFAOYSA-N
XLogP1.16
TPSA115.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluoropyrimidine-5-sulfonate
CID 175913721
2,4-difluoro-1-methylsulfonylbenzene
CID 2758336
2,4-difluoro-1-methylsulfonylbenzene;titanium
CID 174383433
2,4-difluorobenzenesulfonic acid;hydroiodide
CID 172866056
(2-methyl-5-oxocyclopenten-1-yl) 2,4-difluorobenzenesulfonate
CID 2805589
2,4-difluorobenzenesulfonyl fluoride
CID 10867234
[[2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate
CID 87492682
[3-[(2,4-difluorophenyl)sulfonylmethyl]phenyl]methanamine
CID 64698419
3-[(2,4-difluorophenyl)sulfonylamino]-2-methylpropanethioamide
CID 62665959
N-[3-(aminomethyl)pentan-3-yl]-N-ethyl-2,4-difluorobenzenesulfonamide
CID 62009856
2,4-difluoro-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 74225327
1-(2,4-difluorophenyl)sulfonylbutan-2-amine
CID 64645054

Frequently Asked Questions

What is the IUPAC name of [(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluorobenzenesulfonate?
The IUPAC name of [(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluorobenzenesulfonate (CID 2822789) is [(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluorobenzenesulfonate.
What is the SMILES notation for [(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluorobenzenesulfonate?
The canonical SMILES for [(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluorobenzenesulfonate is CC(C)(C)S(=O)(=O)CC(N)=NOS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of [(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluorobenzenesulfonate?
The InChIKey is HQRFLIQMSCYBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O5S2/c1-12(2,3)22(17,18)7-11(15)16-21-23(19,20)10-5-4-8(13)6-9(10)14/h4-6H,7H2,1-3H3,(H2,15,16).
What are the key properties of [(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluorobenzenesulfonate?
[(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluorobenzenesulfonate has a molecular weight of 370.40 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluorobenzenesulfonate is sourced from PubChem (CID 2822789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).