1-fluoro-2-[methyl(sulfino)amino]-4-[2-oxo-2-[3-(2-phenylethyl)anilino]ethyl]benzene

C23H23FN2O3S — CID 57000798

IUPAC1-fluoro-2-[methyl(sulfino)amino]-4-[2-oxo-2-[3-(2-phenylethyl)anilino]ethyl]benzene
SMILESCN(c1cc(CC(=O)Nc2cccc(CCc3ccccc3)c2)ccc1F)S(=O)O
InChIInChI=1S/C23H23FN2O3S/c1-26(30(28)29)22-15-19(12-13-21(22)24)16-23(27)25-20-9-5-8-18(14-20)11-10-17-6-3-2-4-7-17/h2-9,12-15H,10-11,16H2,1H3,(H,25,27)(H,28,29)
InChIKeyVVLYOAJIBGILTE-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.36
Rot. Bonds8

About 1-fluoro-2-[methyl(sulfino)amino]-4-[2-oxo-2-[3-(2-phenylethyl)anilino]ethyl]benzene

1-fluoro-2-[methyl(sulfino)amino]-4-[2-oxo-2-[3-(2-phenylethyl)anilino]ethyl]benzene (PubChem CID 57000798) has the molecular formula C23H23FN2O3S and a molecular weight of 426.51 g/mol. Its IUPAC name is 1-fluoro-2-[methyl(sulfino)amino]-4-[2-oxo-2-[3-(2-phenylethyl)anilino]ethyl]benzene.

Molecular Properties

Compound Name1-fluoro-2-[methyl(sulfino)amino]-4-[2-oxo-2-[3-(2-phenylethyl)anilino]ethyl]benzene
PubChem CID57000798
Molecular FormulaC23H23FN2O3S
Molecular Weight426.51 g/mol
Exact Mass426.14
IUPAC Name1-fluoro-2-[methyl(sulfino)amino]-4-[2-oxo-2-[3-(2-phenylethyl)anilino]ethyl]benzene
SMILESCN(c1cc(CC(=O)Nc2cccc(CCc3ccccc3)c2)ccc1F)S(=O)O
InChIInChI=1S/C23H23FN2O3S/c1-26(30(28)29)22-15-19(12-13-21(22)24)16-23(27)25-20-9-5-8-18(14-20)11-10-17-6-3-2-4-7-17/h2-9,12-15H,10-11,16H2,1H3,(H,25,27)(H,28,29)
InChIKeyVVLYOAJIBGILTE-UHFFFAOYSA-N
XLogP4.36
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-fluoro-3-[formyl(methyl)amino]phenyl]-N-[3-(2-phenylethyl)phenyl]acetamide
CID 57081498
N-[3-(bromomethyl)phenyl]-2-(3,4-difluorophenyl)acetamide
CID 114307288
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
2-[3-(3-phenylpropanoylamino)phenyl]acetic acid
CID 28759486
N-benzyl-3-[[2-(4-chlorophenyl)acetyl]amino]-N-methylbenzamide
CID 26162876
2-(3-methylphenyl)-N-phenylacetamide
CID 6470005
N-(3-chloro-4-fluorophenyl)-2-phenylacetamide
CID 871803
N-[2-fluoro-5-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-2-phenylacetamide
CID 87006955
2-(2,5-difluorophenyl)-N-[3-(methylaminomethyl)phenyl]acetamide
CID 84589209
3-(4-fluorophenyl)-N-[4-fluoro-3-[(2-phenylacetyl)amino]phenyl]propanamide
CID 87006959
N-(3-chlorophenyl)-2-(3-methylphenyl)acetamide
CID 9497443
N-(3-fluorophenyl)-2-[methyl-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]amino]acetamide
CID 18078875

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[methyl(sulfino)amino]-4-[2-oxo-2-[3-(2-phenylethyl)anilino]ethyl]benzene?
The IUPAC name of 1-fluoro-2-[methyl(sulfino)amino]-4-[2-oxo-2-[3-(2-phenylethyl)anilino]ethyl]benzene (CID 57000798) is 1-fluoro-2-[methyl(sulfino)amino]-4-[2-oxo-2-[3-(2-phenylethyl)anilino]ethyl]benzene.
What is the SMILES notation for 1-fluoro-2-[methyl(sulfino)amino]-4-[2-oxo-2-[3-(2-phenylethyl)anilino]ethyl]benzene?
The canonical SMILES for 1-fluoro-2-[methyl(sulfino)amino]-4-[2-oxo-2-[3-(2-phenylethyl)anilino]ethyl]benzene is CN(c1cc(CC(=O)Nc2cccc(CCc3ccccc3)c2)ccc1F)S(=O)O.
What is the InChIKey of 1-fluoro-2-[methyl(sulfino)amino]-4-[2-oxo-2-[3-(2-phenylethyl)anilino]ethyl]benzene?
The InChIKey is VVLYOAJIBGILTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3S/c1-26(30(28)29)22-15-19(12-13-21(22)24)16-23(27)25-20-9-5-8-18(14-20)11-10-17-6-3-2-4-7-17/h2-9,12-15H,10-11,16H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 1-fluoro-2-[methyl(sulfino)amino]-4-[2-oxo-2-[3-(2-phenylethyl)anilino]ethyl]benzene?
1-fluoro-2-[methyl(sulfino)amino]-4-[2-oxo-2-[3-(2-phenylethyl)anilino]ethyl]benzene has a molecular weight of 426.51 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[methyl(sulfino)amino]-4-[2-oxo-2-[3-(2-phenylethyl)anilino]ethyl]benzene is sourced from PubChem (CID 57000798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).