N-[4-[[(Z)-3-aminoprop-2-enylidene]amino]phenyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide

C23H28FN3O2S — CID 153389667

IUPACN-[4-[[(Z)-3-aminoprop-2-enylidene]amino]phenyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)NS(=O)c1ccc(/N=C/C=C\N)cc1
InChIInChI=1S/C23H28FN3O2S/c1-15(2)20-12-17(24)13-21(16(3)4)22(20)14-23(28)27-30(29)19-8-6-18(7-9-19)26-11-5-10-25/h5-13,15-16H,14,25H2,1-4H3,(H,27,28)/b10-5-,26-11+
InChIKeyTXHSLERVUDQHCI-LGRYXQGFSA-N
MW429.56 g/mol
LogP4.63
Rot. Bonds8

About N-[4-[[(Z)-3-aminoprop-2-enylidene]amino]phenyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide

N-[4-[[(Z)-3-aminoprop-2-enylidene]amino]phenyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 153389667) has the molecular formula C23H28FN3O2S and a molecular weight of 429.56 g/mol. Its IUPAC name is N-[4-[[(Z)-3-aminoprop-2-enylidene]amino]phenyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(Z)-3-aminoprop-2-enylidene]amino]phenyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID153389667
Molecular FormulaC23H28FN3O2S
Molecular Weight429.56 g/mol
Exact Mass429.19
IUPAC NameN-[4-[[(Z)-3-aminoprop-2-enylidene]amino]phenyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)NS(=O)c1ccc(/N=C/C=C\N)cc1
InChIInChI=1S/C23H28FN3O2S/c1-15(2)20-12-17(24)13-21(16(3)4)22(20)14-23(28)27-30(29)19-8-6-18(7-9-19)26-11-5-10-25/h5-13,15-16H,14,25H2,1-4H3,(H,27,28)/b10-5-,26-11+
InChIKeyTXHSLERVUDQHCI-LGRYXQGFSA-N
XLogP4.63
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]sulfinylacetamide
CID 153389582
N-[(E)-1-amino-4-hydroxy-4-methyl-3-methyliminopent-1-enyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 153389606
ethane;2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(1-hydroxy-2-methylpropan-2-yl)-1,3-thiazol-2-yl]sulfinyl]acetamide
CID 145387567
2-[4-(2,3-dihydro-1H-inden-2-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfinylacetamide
CID 167148482
N-[3,5-bis(2-hydroxypropan-2-yl)phenyl]sulfonyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 138574785
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylacetamide
CID 167253887
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide
CID 145387580
methyl 3-[[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfamoylmethyl]benzoate
CID 164820756
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-sulfinylpropanamide
CID 175537110
ethane;[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;molecular hydrogen
CID 153396054
2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfinylacetamide
CID 153337632
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-(2-hydroxypropyl)pyrazol-3-yl]sulfinylurea
CID 142587922

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(Z)-3-aminoprop-2-enylidene]amino]phenyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of N-[4-[[(Z)-3-aminoprop-2-enylidene]amino]phenyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide (CID 153389667) is N-[4-[[(Z)-3-aminoprop-2-enylidene]amino]phenyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-[[(Z)-3-aminoprop-2-enylidene]amino]phenyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[4-[[(Z)-3-aminoprop-2-enylidene]amino]phenyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1cc(F)cc(C(C)C)c1CC(=O)NS(=O)c1ccc(/N=C/C=C\N)cc1.
What is the InChIKey of N-[4-[[(Z)-3-aminoprop-2-enylidene]amino]phenyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is TXHSLERVUDQHCI-LGRYXQGFSA-N. The full InChI is InChI=1S/C23H28FN3O2S/c1-15(2)20-12-17(24)13-21(16(3)4)22(20)14-23(28)27-30(29)19-8-6-18(7-9-19)26-11-5-10-25/h5-13,15-16H,14,25H2,1-4H3,(H,27,28)/b10-5-,26-11+.
What are the key properties of N-[4-[[(Z)-3-aminoprop-2-enylidene]amino]phenyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?
N-[4-[[(Z)-3-aminoprop-2-enylidene]amino]phenyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 429.56 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(Z)-3-aminoprop-2-enylidene]amino]phenyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 153389667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).