3-[(2-amino-2-oxoethyl)amino]-3-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]oxetane

C12H14F2N3O4S- — CID 123261041

IUPAC3-[(2-amino-2-oxoethyl)amino]-3-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]oxetane
SMILESNC(=O)CNC1(c2cc(F)c(CNS(=O)[O-])cc2F)COC1
InChIInChI=1S/C12H15F2N3O4S/c13-9-2-8(10(14)1-7(9)3-17-22(19)20)12(5-21-6-12)16-4-11(15)18/h1-2,16-17H,3-6H2,(H2,15,18)(H,19,20)/p-1
InChIKeySMXAMWZGGXQDDZ-UHFFFAOYSA-M
MW334.32 g/mol
LogP-0.85
Rot. Bonds7

About 3-[(2-amino-2-oxoethyl)amino]-3-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]oxetane

3-[(2-amino-2-oxoethyl)amino]-3-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]oxetane (PubChem CID 123261041) has the molecular formula C12H14F2N3O4S- and a molecular weight of 334.32 g/mol. Its IUPAC name is 3-[(2-amino-2-oxoethyl)amino]-3-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]oxetane.

Molecular Properties

Compound Name3-[(2-amino-2-oxoethyl)amino]-3-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]oxetane
PubChem CID123261041
Molecular FormulaC12H14F2N3O4S-
Molecular Weight334.32 g/mol
Exact Mass334.07
IUPAC Name3-[(2-amino-2-oxoethyl)amino]-3-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]oxetane
SMILESNC(=O)CNC1(c2cc(F)c(CNS(=O)[O-])cc2F)COC1
InChIInChI=1S/C12H15F2N3O4S/c13-9-2-8(10(14)1-7(9)3-17-22(19)20)12(5-21-6-12)16-4-11(15)18/h1-2,16-17H,3-6H2,(H2,15,18)(H,19,20)/p-1
InChIKeySMXAMWZGGXQDDZ-UHFFFAOYSA-M
XLogP-0.85
TPSA116.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-oxoethyl)amino]-3-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]oxetane?
The IUPAC name of 3-[(2-amino-2-oxoethyl)amino]-3-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]oxetane (CID 123261041) is 3-[(2-amino-2-oxoethyl)amino]-3-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]oxetane.
What is the SMILES notation for 3-[(2-amino-2-oxoethyl)amino]-3-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]oxetane?
The canonical SMILES for 3-[(2-amino-2-oxoethyl)amino]-3-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]oxetane is NC(=O)CNC1(c2cc(F)c(CNS(=O)[O-])cc2F)COC1.
What is the InChIKey of 3-[(2-amino-2-oxoethyl)amino]-3-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]oxetane?
The InChIKey is SMXAMWZGGXQDDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15F2N3O4S/c13-9-2-8(10(14)1-7(9)3-17-22(19)20)12(5-21-6-12)16-4-11(15)18/h1-2,16-17H,3-6H2,(H2,15,18)(H,19,20)/p-1.
What are the key properties of 3-[(2-amino-2-oxoethyl)amino]-3-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]oxetane?
3-[(2-amino-2-oxoethyl)amino]-3-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]oxetane has a molecular weight of 334.32 g/mol, XLogP of -0.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-oxoethyl)amino]-3-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]oxetane is sourced from PubChem (CID 123261041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).