4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-4-[[2-(methylamino)-2-oxoethyl]amino]oxane

C15H21FN3O4S- — CID 123251534

IUPAC4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-4-[[2-(methylamino)-2-oxoethyl]amino]oxane
SMILESCNC(=O)CNC1(c2ccc(CNS(=O)[O-])c(F)c2)CCOCC1
InChIInChI=1S/C15H22FN3O4S/c1-17-14(20)10-18-15(4-6-23-7-5-15)12-3-2-11(13(16)8-12)9-19-24(21)22/h2-3,8,18-19H,4-7,9-10H2,1H3,(H,17,20)(H,21,22)/p-1
InChIKeyMLJFCDKTXBYXSN-UHFFFAOYSA-M
MW358.42 g/mol
LogP0.05
Rot. Bonds7

About 4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-4-[[2-(methylamino)-2-oxoethyl]amino]oxane

4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-4-[[2-(methylamino)-2-oxoethyl]amino]oxane (PubChem CID 123251534) has the molecular formula C15H21FN3O4S- and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-4-[[2-(methylamino)-2-oxoethyl]amino]oxane.

Molecular Properties

Compound Name4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-4-[[2-(methylamino)-2-oxoethyl]amino]oxane
PubChem CID123251534
Molecular FormulaC15H21FN3O4S-
Molecular Weight358.42 g/mol
Exact Mass358.12
IUPAC Name4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-4-[[2-(methylamino)-2-oxoethyl]amino]oxane
SMILESCNC(=O)CNC1(c2ccc(CNS(=O)[O-])c(F)c2)CCOCC1
InChIInChI=1S/C15H22FN3O4S/c1-17-14(20)10-18-15(4-6-23-7-5-15)12-3-2-11(13(16)8-12)9-19-24(21)22/h2-3,8,18-19H,4-7,9-10H2,1H3,(H,17,20)(H,21,22)/p-1
InChIKeyMLJFCDKTXBYXSN-UHFFFAOYSA-M
XLogP0.05
TPSA102.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.05
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 4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-4-[[2-(methylamino)-2-oxoethyl]amino]oxane?
The IUPAC name of 4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-4-[[2-(methylamino)-2-oxoethyl]amino]oxane (CID 123251534) is 4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-4-[[2-(methylamino)-2-oxoethyl]amino]oxane.
What is the SMILES notation for 4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-4-[[2-(methylamino)-2-oxoethyl]amino]oxane?
The canonical SMILES for 4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-4-[[2-(methylamino)-2-oxoethyl]amino]oxane is CNC(=O)CNC1(c2ccc(CNS(=O)[O-])c(F)c2)CCOCC1.
What is the InChIKey of 4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-4-[[2-(methylamino)-2-oxoethyl]amino]oxane?
The InChIKey is MLJFCDKTXBYXSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22FN3O4S/c1-17-14(20)10-18-15(4-6-23-7-5-15)12-3-2-11(13(16)8-12)9-19-24(21)22/h2-3,8,18-19H,4-7,9-10H2,1H3,(H,17,20)(H,21,22)/p-1.
What are the key properties of 4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-4-[[2-(methylamino)-2-oxoethyl]amino]oxane?
4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-4-[[2-(methylamino)-2-oxoethyl]amino]oxane has a molecular weight of 358.42 g/mol, XLogP of 0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-4-[[2-(methylamino)-2-oxoethyl]amino]oxane is sourced from PubChem (CID 123251534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).