6-[N-(6-hydroxyhexyl)-4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol

C27H39NO4S — CID 54060983

IUPAC6-[N-(6-hydroxyhexyl)-4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol
SMILESCS(=O)(=O)c1ccc(C=Cc2ccc(N(CCCCCCO)CCCCCCO)cc2)cc1
InChIInChI=1S/C27H39NO4S/c1-33(31,32)27-18-14-25(15-19-27)11-10-24-12-16-26(17-13-24)28(20-6-2-4-8-22-29)21-7-3-5-9-23-30/h10-19,29-30H,2-9,20-23H2,1H3
InChIKeyLZRKJZQBTIXGMA-UHFFFAOYSA-N
MW473.68 g/mol
LogP5.17
Rot. Bonds16

About 6-[N-(6-hydroxyhexyl)-4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol

6-[N-(6-hydroxyhexyl)-4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol (PubChem CID 54060983) has the molecular formula C27H39NO4S and a molecular weight of 473.68 g/mol. Its IUPAC name is 6-[N-(6-hydroxyhexyl)-4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol.

Molecular Properties

Compound Name6-[N-(6-hydroxyhexyl)-4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol
PubChem CID54060983
Molecular FormulaC27H39NO4S
Molecular Weight473.68 g/mol
Exact Mass473.26
IUPAC Name6-[N-(6-hydroxyhexyl)-4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol
SMILESCS(=O)(=O)c1ccc(C=Cc2ccc(N(CCCCCCO)CCCCCCO)cc2)cc1
InChIInChI=1S/C27H39NO4S/c1-33(31,32)27-18-14-25(15-19-27)11-10-24-12-16-26(17-13-24)28(20-6-2-4-8-22-29)21-7-3-5-9-23-30/h10-19,29-30H,2-9,20-23H2,1H3
InChIKeyLZRKJZQBTIXGMA-UHFFFAOYSA-N
XLogP5.17
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.68
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

6-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol
CID 54145917
4-[2-(4-methylsulfonylphenyl)ethenyl]-N,N-bis(prop-2-enyl)aniline
CID 54297094
3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol
CID 67905414
1-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]sulfonyloctan-1-ol
CID 67847320
6-[4-[2-[4-[2-[4-[2-[4-[bis[6-(trimethylazaniumyl)hexyl]amino]phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]-N-[6-(trimethylazaniumyl)hexyl]anilino]hexyl-trimethylazanium
CID 123622765
8-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[bis[8-(trimethylazaniumyl)octyl]amino]phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]-N-[8-(trimethylazaniumyl)octyl]anilino]octyl-trimethylazanium
CID 102143054
4-[ethyl(4-hydroxybutyl)amino]benzaldehyde
CID 164863201
1-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]sulfonylundecan-1-ol
CID 67773449
[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] 6-hydroxyhexyl sulfate
CID 54137159
3-(4-methylsulfonyl-N-propan-2-ylanilino)propan-1-ol
CID 61145734
3-(4-methylsulfonylphenyl)prop-2-en-1-ol
CID 71340386
2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate
CID 140556773

Frequently Asked Questions

What is the IUPAC name of 6-[N-(6-hydroxyhexyl)-4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol?
The IUPAC name of 6-[N-(6-hydroxyhexyl)-4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol (CID 54060983) is 6-[N-(6-hydroxyhexyl)-4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol.
What is the SMILES notation for 6-[N-(6-hydroxyhexyl)-4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol?
The canonical SMILES for 6-[N-(6-hydroxyhexyl)-4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol is CS(=O)(=O)c1ccc(C=Cc2ccc(N(CCCCCCO)CCCCCCO)cc2)cc1.
What is the InChIKey of 6-[N-(6-hydroxyhexyl)-4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol?
The InChIKey is LZRKJZQBTIXGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO4S/c1-33(31,32)27-18-14-25(15-19-27)11-10-24-12-16-26(17-13-24)28(20-6-2-4-8-22-29)21-7-3-5-9-23-30/h10-19,29-30H,2-9,20-23H2,1H3.
What are the key properties of 6-[N-(6-hydroxyhexyl)-4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol?
6-[N-(6-hydroxyhexyl)-4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol has a molecular weight of 473.68 g/mol, XLogP of 5.17, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N-(6-hydroxyhexyl)-4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol is sourced from PubChem (CID 54060983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).