1-[(2,6-difluorophenyl)sulfanyl-(2-ethoxy-2-oxoethyl)amino]-4-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]naphthalene

C24H23F2N2O6S2- — CID 154653423

IUPAC1-[(2,6-difluorophenyl)sulfanyl-(2-ethoxy-2-oxoethyl)amino]-4-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]naphthalene
SMILESCCOC(=O)CN(Sc1c(F)cccc1F)c1ccc(N(CC(=O)OCC)S(=O)[O-])c2ccccc12
InChIInChI=1S/C24H24F2N2O6S2/c1-3-33-22(29)14-27(35-24-18(25)10-7-11-19(24)26)20-12-13-21(17-9-6-5-8-16(17)20)28(36(31)32)15-23(30)34-4-2/h5-13H,3-4,14-15H2,1-2H3,(H,31,32)/p-1
InChIKeyRYYJZNCYVCTQLL-UHFFFAOYSA-M
MW537.59 g/mol
LogP4.36
Rot. Bonds11

About 1-[(2,6-difluorophenyl)sulfanyl-(2-ethoxy-2-oxoethyl)amino]-4-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]naphthalene

1-[(2,6-difluorophenyl)sulfanyl-(2-ethoxy-2-oxoethyl)amino]-4-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]naphthalene (PubChem CID 154653423) has the molecular formula C24H23F2N2O6S2- and a molecular weight of 537.59 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)sulfanyl-(2-ethoxy-2-oxoethyl)amino]-4-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]naphthalene.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)sulfanyl-(2-ethoxy-2-oxoethyl)amino]-4-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]naphthalene
PubChem CID154653423
Molecular FormulaC24H23F2N2O6S2-
Molecular Weight537.59 g/mol
Exact Mass537.10
IUPAC Name1-[(2,6-difluorophenyl)sulfanyl-(2-ethoxy-2-oxoethyl)amino]-4-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]naphthalene
SMILESCCOC(=O)CN(Sc1c(F)cccc1F)c1ccc(N(CC(=O)OCC)S(=O)[O-])c2ccccc12
InChIInChI=1S/C24H24F2N2O6S2/c1-3-33-22(29)14-27(35-24-18(25)10-7-11-19(24)26)20-12-13-21(17-9-6-5-8-16(17)20)28(36(31)32)15-23(30)34-4-2/h5-13H,3-4,14-15H2,1-2H3,(H,31,32)/p-1
InChIKeyRYYJZNCYVCTQLL-UHFFFAOYSA-M
XLogP4.36
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)sulfanyl-(2-ethoxy-2-oxoethyl)amino]-4-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]naphthalene?
The IUPAC name of 1-[(2,6-difluorophenyl)sulfanyl-(2-ethoxy-2-oxoethyl)amino]-4-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]naphthalene (CID 154653423) is 1-[(2,6-difluorophenyl)sulfanyl-(2-ethoxy-2-oxoethyl)amino]-4-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]naphthalene.
What is the SMILES notation for 1-[(2,6-difluorophenyl)sulfanyl-(2-ethoxy-2-oxoethyl)amino]-4-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]naphthalene?
The canonical SMILES for 1-[(2,6-difluorophenyl)sulfanyl-(2-ethoxy-2-oxoethyl)amino]-4-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]naphthalene is CCOC(=O)CN(Sc1c(F)cccc1F)c1ccc(N(CC(=O)OCC)S(=O)[O-])c2ccccc12.
What is the InChIKey of 1-[(2,6-difluorophenyl)sulfanyl-(2-ethoxy-2-oxoethyl)amino]-4-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]naphthalene?
The InChIKey is RYYJZNCYVCTQLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24F2N2O6S2/c1-3-33-22(29)14-27(35-24-18(25)10-7-11-19(24)26)20-12-13-21(17-9-6-5-8-16(17)20)28(36(31)32)15-23(30)34-4-2/h5-13H,3-4,14-15H2,1-2H3,(H,31,32)/p-1.
What are the key properties of 1-[(2,6-difluorophenyl)sulfanyl-(2-ethoxy-2-oxoethyl)amino]-4-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]naphthalene?
1-[(2,6-difluorophenyl)sulfanyl-(2-ethoxy-2-oxoethyl)amino]-4-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]naphthalene has a molecular weight of 537.59 g/mol, XLogP of 4.36, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)sulfanyl-(2-ethoxy-2-oxoethyl)amino]-4-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]naphthalene is sourced from PubChem (CID 154653423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).