1-[N-methyl-4-[2-(4-octylsulfonylphenyl)ethenyl]anilino]ethanol

C25H35NO3S — CID 67847329

IUPAC1-[N-methyl-4-[2-(4-octylsulfonylphenyl)ethenyl]anilino]ethanol
SMILESCCCCCCCCS(=O)(=O)c1ccc(C=Cc2ccc(N(C)C(C)O)cc2)cc1
InChIInChI=1S/C25H35NO3S/c1-4-5-6-7-8-9-20-30(28,29)25-18-14-23(15-19-25)11-10-22-12-16-24(17-13-22)26(3)21(2)27/h10-19,21,27H,4-9,20H2,1-3H3
InChIKeyWZWHSZAIABWABJ-UHFFFAOYSA-N
MW429.63 g/mol
LogP5.77
Rot. Bonds12

About 1-[N-methyl-4-[2-(4-octylsulfonylphenyl)ethenyl]anilino]ethanol

1-[N-methyl-4-[2-(4-octylsulfonylphenyl)ethenyl]anilino]ethanol (PubChem CID 67847329) has the molecular formula C25H35NO3S and a molecular weight of 429.63 g/mol. Its IUPAC name is 1-[N-methyl-4-[2-(4-octylsulfonylphenyl)ethenyl]anilino]ethanol.

Molecular Properties

Compound Name1-[N-methyl-4-[2-(4-octylsulfonylphenyl)ethenyl]anilino]ethanol
PubChem CID67847329
Molecular FormulaC25H35NO3S
Molecular Weight429.63 g/mol
Exact Mass429.23
IUPAC Name1-[N-methyl-4-[2-(4-octylsulfonylphenyl)ethenyl]anilino]ethanol
SMILESCCCCCCCCS(=O)(=O)c1ccc(C=Cc2ccc(N(C)C(C)O)cc2)cc1
InChIInChI=1S/C25H35NO3S/c1-4-5-6-7-8-9-20-30(28,29)25-18-14-23(15-19-25)11-10-22-12-16-24(17-13-22)26(3)21(2)27/h10-19,21,27H,4-9,20H2,1-3H3
InChIKeyWZWHSZAIABWABJ-UHFFFAOYSA-N
XLogP5.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(E)-2-(4-hexylsulfonylphenyl)ethenyl]phenoxy]hexan-1-ol
CID 89293910
ethyl 2-[4-[2-[4-(6-hydroxyhexylsulfonyl)phenyl]ethenyl]-N-methylanilino]acetate
CID 54113536
ethyl 2-[4-[(E)-2-[4-(6-hydroxyhexylsulfonyl)phenyl]ethenyl]-N-methylanilino]acetate
CID 19020040
1-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]sulfonyloctan-1-ol
CID 67847320
4-[(E)-2-[9,9-di(nonyl)-7-octylsulfonylfluoren-2-yl]ethenyl]-N,N-bis[4-[(E)-2-[9,9-di(nonyl)-7-octylsulfonylfluoren-2-yl]ethenyl]phenyl]aniline
CID 139258639
1-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]sulfonylundecan-1-ol
CID 67773449
4-pentylsulfonylphenol
CID 67000666
4-hexadecylsulfonylbenzenesulfonate
CID 4569543
1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
CID 160503976
N-(1-chloropropan-2-yl)-N-methyl-4-propylsulfonylaniline
CID 113426413
2-[7-[(E)-2-[4-[4-[(E)-2-[7-(2-hydroxyethylsulfonyl)-9,9-di(nonyl)fluoren-2-yl]ethenyl]-N-[4-[(E)-2-[7-(2-hydroxyethylsulfonyl)-9,9-di(nonyl)fluoren-2-yl]ethenyl]phenyl]anilino]phenyl]ethenyl]-9,9-di(nonyl)fluoren-2-yl]sulfonylethanol
CID 139258640
1-ethyl-4-octylsulfonylbenzene
CID 123657292

Frequently Asked Questions

What is the IUPAC name of 1-[N-methyl-4-[2-(4-octylsulfonylphenyl)ethenyl]anilino]ethanol?
The IUPAC name of 1-[N-methyl-4-[2-(4-octylsulfonylphenyl)ethenyl]anilino]ethanol (CID 67847329) is 1-[N-methyl-4-[2-(4-octylsulfonylphenyl)ethenyl]anilino]ethanol.
What is the SMILES notation for 1-[N-methyl-4-[2-(4-octylsulfonylphenyl)ethenyl]anilino]ethanol?
The canonical SMILES for 1-[N-methyl-4-[2-(4-octylsulfonylphenyl)ethenyl]anilino]ethanol is CCCCCCCCS(=O)(=O)c1ccc(C=Cc2ccc(N(C)C(C)O)cc2)cc1.
What is the InChIKey of 1-[N-methyl-4-[2-(4-octylsulfonylphenyl)ethenyl]anilino]ethanol?
The InChIKey is WZWHSZAIABWABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3S/c1-4-5-6-7-8-9-20-30(28,29)25-18-14-23(15-19-25)11-10-22-12-16-24(17-13-22)26(3)21(2)27/h10-19,21,27H,4-9,20H2,1-3H3.
What are the key properties of 1-[N-methyl-4-[2-(4-octylsulfonylphenyl)ethenyl]anilino]ethanol?
1-[N-methyl-4-[2-(4-octylsulfonylphenyl)ethenyl]anilino]ethanol has a molecular weight of 429.63 g/mol, XLogP of 5.77, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-methyl-4-[2-(4-octylsulfonylphenyl)ethenyl]anilino]ethanol is sourced from PubChem (CID 67847329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).