4-[[2-(1-hydroxybut-3-enyl)phenyl]methyl]benzenesulfonamide

C17H19NO3S — CID 142673033

IUPAC4-[[2-(1-hydroxybut-3-enyl)phenyl]methyl]benzenesulfonamide
SMILESC=CCC(O)c1ccccc1Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H19NO3S/c1-2-5-17(19)16-7-4-3-6-14(16)12-13-8-10-15(11-9-13)22(18,20)21/h2-4,6-11,17,19H,1,5,12H2,(H2,18,20,21)
InChIKeyBHFZDPRVDOMHCQ-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.53
Rot. Bonds6

About 4-[[2-(1-hydroxybut-3-enyl)phenyl]methyl]benzenesulfonamide

4-[[2-(1-hydroxybut-3-enyl)phenyl]methyl]benzenesulfonamide (PubChem CID 142673033) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-[[2-(1-hydroxybut-3-enyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(1-hydroxybut-3-enyl)phenyl]methyl]benzenesulfonamide
PubChem CID142673033
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name4-[[2-(1-hydroxybut-3-enyl)phenyl]methyl]benzenesulfonamide
SMILESC=CCC(O)c1ccccc1Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H19NO3S/c1-2-5-17(19)16-7-4-3-6-14(16)12-13-8-10-15(11-9-13)22(18,20)21/h2-4,6-11,17,19H,1,5,12H2,(H2,18,20,21)
InChIKeyBHFZDPRVDOMHCQ-UHFFFAOYSA-N
XLogP2.53
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methylphenyl)methyl]benzenesulfonamide
CID 139623698
1-(2-benzylphenyl)butan-1-ol
CID 101274232
2-(1-hydroxybut-3-enyl)-6-methylphenol
CID 101451265
5-[(2-prop-2-enylphenoxy)methyl]-N-[(4-sulfamoylphenyl)methyl]furan-2-carboxamide
CID 35336566
N-methyl-2-(4-sulfamoylphenyl)acetamide
CID 43363710
4-[[4-(4-sulfamoylphenyl)phenyl]methyl]benzoic acid
CID 122194782
4-[1-(pent-4-en-2-ylamino)ethyl]benzenesulfonamide
CID 115898648
2,2-dichloro-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 4557317
1-(2-ethylphenyl)hex-5-en-1-ol
CID 115804422
4-[(3S)-3-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]butyl]benzenesulfonamide
CID 70451852
4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide
CID 58422539
N-[2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]phenyl]prop-2-enamide
CID 167992796

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-hydroxybut-3-enyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[2-(1-hydroxybut-3-enyl)phenyl]methyl]benzenesulfonamide (CID 142673033) is 4-[[2-(1-hydroxybut-3-enyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[2-(1-hydroxybut-3-enyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[2-(1-hydroxybut-3-enyl)phenyl]methyl]benzenesulfonamide is C=CCC(O)c1ccccc1Cc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[[2-(1-hydroxybut-3-enyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is BHFZDPRVDOMHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-2-5-17(19)16-7-4-3-6-14(16)12-13-8-10-15(11-9-13)22(18,20)21/h2-4,6-11,17,19H,1,5,12H2,(H2,18,20,21).
What are the key properties of 4-[[2-(1-hydroxybut-3-enyl)phenyl]methyl]benzenesulfonamide?
4-[[2-(1-hydroxybut-3-enyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 317.41 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-hydroxybut-3-enyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 142673033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).