N-[(1E)-4-(4-methylphenyl)sulfinyl-1-phenylhexa-1,5-dien-3-yl]aniline

C25H25NOS — CID 6440823

IUPACN-[(1E)-4-(4-methylphenyl)sulfinyl-1-phenylhexa-1,5-dien-3-yl]aniline
SMILESC=CC(C(/C=C/c1ccccc1)Nc1ccccc1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C25H25NOS/c1-3-25(28(27)23-17-14-20(2)15-18-23)24(26-22-12-8-5-9-13-22)19-16-21-10-6-4-7-11-21/h3-19,24-26H,1H2,2H3/b19-16+
InChIKeyZYWIRDGRADOIPY-KNTRCKAVSA-N
MW387.55 g/mol
LogP5.85
Rot. Bonds8

About N-[(1E)-4-(4-methylphenyl)sulfinyl-1-phenylhexa-1,5-dien-3-yl]aniline

N-[(1E)-4-(4-methylphenyl)sulfinyl-1-phenylhexa-1,5-dien-3-yl]aniline (PubChem CID 6440823) has the molecular formula C25H25NOS and a molecular weight of 387.55 g/mol. Its IUPAC name is N-[(1E)-4-(4-methylphenyl)sulfinyl-1-phenylhexa-1,5-dien-3-yl]aniline.

Molecular Properties

Compound NameN-[(1E)-4-(4-methylphenyl)sulfinyl-1-phenylhexa-1,5-dien-3-yl]aniline
PubChem CID6440823
Molecular FormulaC25H25NOS
Molecular Weight387.55 g/mol
Exact Mass387.17
IUPAC NameN-[(1E)-4-(4-methylphenyl)sulfinyl-1-phenylhexa-1,5-dien-3-yl]aniline
SMILESC=CC(C(/C=C/c1ccccc1)Nc1ccccc1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C25H25NOS/c1-3-25(28(27)23-17-14-20(2)15-18-23)24(26-22-12-8-5-9-13-22)19-16-21-10-6-4-7-11-21/h3-19,24-26H,1H2,2H3/b19-16+
InChIKeyZYWIRDGRADOIPY-KNTRCKAVSA-N
XLogP5.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.55
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E,1S)-1,3-diphenylprop-2-enyl] 4-methylbenzenesulfinate
CID 11484850
(S)-4-methyl-N-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]benzenesulfinamide
CID 11631301
(E,2R)-2-ethenyl-4-phenylbut-3-en-1-ol
CID 134955286
1-methyl-4-[(1Z)-1-(4-methylphenyl)penta-1,4-dien-3-yl]benzene
CID 147064601
1-methyl-4-[(E,2R)-4-phenylbut-3-en-2-yl]benzene
CID 102584248
4-methyl-N-[(E,2R,3S)-1,1,1-trifluoro-5-(4-fluorophenyl)-3-(4-methylanilino)pent-4-en-2-yl]benzenesulfonamide
CID 177474164
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
5-(4-methylphenyl)-4-[(E)-1-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-phenylprop-2-enyl]-1,2-dihydropyrazol-3-one
CID 126372979
N-[(4-methylphenyl)methyl]-3-phenylprop-2-en-1-amine
CID 4723953
methyl (E,2S,3R)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-enoate
CID 102149339
(E)-2-ethyl-4-(4-methylphenyl)-N-phenylbut-3-enamide
CID 138965403
ethenoxyethene;1-methyl-4-(2-phenylethenyl)benzene
CID 175119334

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-4-(4-methylphenyl)sulfinyl-1-phenylhexa-1,5-dien-3-yl]aniline?
The IUPAC name of N-[(1E)-4-(4-methylphenyl)sulfinyl-1-phenylhexa-1,5-dien-3-yl]aniline (CID 6440823) is N-[(1E)-4-(4-methylphenyl)sulfinyl-1-phenylhexa-1,5-dien-3-yl]aniline.
What is the SMILES notation for N-[(1E)-4-(4-methylphenyl)sulfinyl-1-phenylhexa-1,5-dien-3-yl]aniline?
The canonical SMILES for N-[(1E)-4-(4-methylphenyl)sulfinyl-1-phenylhexa-1,5-dien-3-yl]aniline is C=CC(C(/C=C/c1ccccc1)Nc1ccccc1)S(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(1E)-4-(4-methylphenyl)sulfinyl-1-phenylhexa-1,5-dien-3-yl]aniline?
The InChIKey is ZYWIRDGRADOIPY-KNTRCKAVSA-N. The full InChI is InChI=1S/C25H25NOS/c1-3-25(28(27)23-17-14-20(2)15-18-23)24(26-22-12-8-5-9-13-22)19-16-21-10-6-4-7-11-21/h3-19,24-26H,1H2,2H3/b19-16+.
What are the key properties of N-[(1E)-4-(4-methylphenyl)sulfinyl-1-phenylhexa-1,5-dien-3-yl]aniline?
N-[(1E)-4-(4-methylphenyl)sulfinyl-1-phenylhexa-1,5-dien-3-yl]aniline has a molecular weight of 387.55 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-4-(4-methylphenyl)sulfinyl-1-phenylhexa-1,5-dien-3-yl]aniline is sourced from PubChem (CID 6440823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).