3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol

C18H21NO3S — CID 67905414

IUPAC3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol
SMILESCS(=O)(=O)c1ccc(C=Cc2ccc(NCCCO)cc2)cc1
InChIInChI=1S/C18H21NO3S/c1-23(21,22)18-11-7-16(8-12-18)4-3-15-5-9-17(10-6-15)19-13-2-14-20/h3-12,19-20H,2,13-14H2,1H3
InChIKeyUYLMSWUBMFPESA-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.05
Rot. Bonds7

About 3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol

3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol (PubChem CID 67905414) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol.

Molecular Properties

Compound Name3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol
PubChem CID67905414
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol
SMILESCS(=O)(=O)c1ccc(C=Cc2ccc(NCCCO)cc2)cc1
InChIInChI=1S/C18H21NO3S/c1-23(21,22)18-11-7-16(8-12-18)4-3-15-5-9-17(10-6-15)19-13-2-14-20/h3-12,19-20H,2,13-14H2,1H3
InChIKeyUYLMSWUBMFPESA-UHFFFAOYSA-N
XLogP3.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.05
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

6-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol
CID 54145917
N-methyl-N'-(4-methylsulfonylphenyl)butane-1,4-diamine
CID 115201713
4-methylsulfonyl-N-nonylaniline
CID 43129285
4-(3-hydroxypropylamino)-N-methylbenzenesulfonamide
CID 43453851
methyl 4-(4-methylsulfonylanilino)butanoate
CID 43216471
6-[N-(6-hydroxyhexyl)-4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol
CID 54060983
6-(4-ethylsulfonylanilino)hexan-1-ol
CID 103867994
N-(3-methylsulfinylpropyl)-4-methylsulfonylaniline
CID 113412235
3-(4-methylsulfonylphenyl)prop-2-en-1-ol
CID 71340386
4-(6-hydroxyhexylamino)-N-methylbenzenesulfonamide
CID 107848765
N-(3,3-dimethylbutyl)-4-methylsulfonylaniline
CID 60911880
N-(3-methylbut-3-enyl)-4-methylsulfonylaniline
CID 114471944

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol?
The IUPAC name of 3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol (CID 67905414) is 3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol.
What is the SMILES notation for 3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol?
The canonical SMILES for 3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol is CS(=O)(=O)c1ccc(C=Cc2ccc(NCCCO)cc2)cc1.
What is the InChIKey of 3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol?
The InChIKey is UYLMSWUBMFPESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-23(21,22)18-11-7-16(8-12-18)4-3-15-5-9-17(10-6-15)19-13-2-14-20/h3-12,19-20H,2,13-14H2,1H3.
What are the key properties of 3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol?
3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol has a molecular weight of 331.44 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol is sourced from PubChem (CID 67905414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).