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

C21H27NO3S — CID 54145917

IUPAC6-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol
SMILESCS(=O)(=O)c1ccc(C=Cc2ccc(NCCCCCCO)cc2)cc1
InChIInChI=1S/C21H27NO3S/c1-26(24,25)21-14-10-19(11-15-21)7-6-18-8-12-20(13-9-18)22-16-4-2-3-5-17-23/h6-15,22-23H,2-5,16-17H2,1H3
InChIKeyOEJAZQDPNNBUHO-UHFFFAOYSA-N
MW373.52 g/mol
LogP4.23
Rot. Bonds10

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

6-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol (PubChem CID 54145917) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 6-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol.

Molecular Properties

Compound Name6-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol
PubChem CID54145917
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name6-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol
SMILESCS(=O)(=O)c1ccc(C=Cc2ccc(NCCCCCCO)cc2)cc1
InChIInChI=1S/C21H27NO3S/c1-26(24,25)21-14-10-19(11-15-21)7-6-18-8-12-20(13-9-18)22-16-4-2-3-5-17-23/h6-15,22-23H,2-5,16-17H2,1H3
InChIKeyOEJAZQDPNNBUHO-UHFFFAOYSA-N
XLogP4.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol
CID 67905414
6-(4-ethylsulfonylanilino)hexan-1-ol
CID 103867994
4-methylsulfonyl-N-nonylaniline
CID 43129285
4-(6-hydroxyhexylamino)-N-methylbenzenesulfonamide
CID 107848765
N-methyl-N'-(4-methylsulfonylphenyl)butane-1,4-diamine
CID 115201713
6-[N-(6-hydroxyhexyl)-4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol
CID 54060983
N-ethyl-4-(5-hydroxypentylamino)benzenesulfonamide
CID 107318094
4-(4-propylsulfonylanilino)butan-1-ol
CID 106842632
4-(4-hydroxybutylamino)-N-propan-2-ylbenzenesulfonamide
CID 106842517
4-(4-hydroxybutylamino)-N-propylbenzenesulfonamide
CID 106842590
4-(3-hydroxypropylamino)-N-methylbenzenesulfonamide
CID 43453851
methyl 4-(4-methylsulfonylanilino)butanoate
CID 43216471

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol?
The IUPAC name of 6-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol (CID 54145917) is 6-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol.
What is the SMILES notation for 6-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol?
The canonical SMILES for 6-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol is CS(=O)(=O)c1ccc(C=Cc2ccc(NCCCCCCO)cc2)cc1.
What is the InChIKey of 6-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol?
The InChIKey is OEJAZQDPNNBUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-26(24,25)21-14-10-19(11-15-21)7-6-18-8-12-20(13-9-18)22-16-4-2-3-5-17-23/h6-15,22-23H,2-5,16-17H2,1H3.
What are the key properties of 6-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol?
6-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol has a molecular weight of 373.52 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol is sourced from PubChem (CID 54145917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).