[(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluoropyrimidine-5-sulfonate

C10H14F2N4O5S2 — CID 175913721

IUPAC[(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluoropyrimidine-5-sulfonate
SMILESCC(C)(C)S(=O)(=O)CC(N)=NOS(=O)(=O)c1cnc(F)nc1F
InChIInChI=1S/C10H14F2N4O5S2/c1-10(2,3)22(17,18)5-7(13)16-21-23(19,20)6-4-14-9(12)15-8(6)11/h4H,5H2,1-3H3,(H2,13,16)
InChIKeyFPCBYIRDBVNPST-UHFFFAOYSA-N
MW372.38 g/mol
LogP-0.05
Rot. Bonds5

About [(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluoropyrimidine-5-sulfonate

[(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluoropyrimidine-5-sulfonate (PubChem CID 175913721) has the molecular formula C10H14F2N4O5S2 and a molecular weight of 372.38 g/mol. Its IUPAC name is [(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluoropyrimidine-5-sulfonate.

Molecular Properties

Compound Name[(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluoropyrimidine-5-sulfonate
PubChem CID175913721
Molecular FormulaC10H14F2N4O5S2
Molecular Weight372.38 g/mol
Exact Mass372.04
IUPAC Name[(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluoropyrimidine-5-sulfonate
SMILESCC(C)(C)S(=O)(=O)CC(N)=NOS(=O)(=O)c1cnc(F)nc1F
InChIInChI=1S/C10H14F2N4O5S2/c1-10(2,3)22(17,18)5-7(13)16-21-23(19,20)6-4-14-9(12)15-8(6)11/h4H,5H2,1-3H3,(H2,13,16)
InChIKeyFPCBYIRDBVNPST-UHFFFAOYSA-N
XLogP-0.05
TPSA141.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluoropyrimidine-5-sulfonate?
The IUPAC name of [(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluoropyrimidine-5-sulfonate (CID 175913721) is [(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluoropyrimidine-5-sulfonate.
What is the SMILES notation for [(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluoropyrimidine-5-sulfonate?
The canonical SMILES for [(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluoropyrimidine-5-sulfonate is CC(C)(C)S(=O)(=O)CC(N)=NOS(=O)(=O)c1cnc(F)nc1F.
What is the InChIKey of [(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluoropyrimidine-5-sulfonate?
The InChIKey is FPCBYIRDBVNPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N4O5S2/c1-10(2,3)22(17,18)5-7(13)16-21-23(19,20)6-4-14-9(12)15-8(6)11/h4H,5H2,1-3H3,(H2,13,16).
What are the key properties of [(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluoropyrimidine-5-sulfonate?
[(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluoropyrimidine-5-sulfonate has a molecular weight of 372.38 g/mol, XLogP of -0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-amino-2-tert-butylsulfonylethylidene)amino] 2,4-difluoropyrimidine-5-sulfonate is sourced from PubChem (CID 175913721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).