N-[(E)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-4-methylbenzenesulfonamide

C17H19NO3S — CID 135033918

IUPACN-[(E)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-4-methylbenzenesulfonamide
SMILESC/C(=C\c1ccccc1)C(O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H19NO3S/c1-13-8-10-16(11-9-13)22(20,21)18-17(19)14(2)12-15-6-4-3-5-7-15/h3-12,17-19H,1-2H3/b14-12+
InChIKeyRVMLMJXFGQIARX-WYMLVPIESA-N
MW317.41 g/mol
LogP2.70
Rot. Bonds5

About N-[(E)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-4-methylbenzenesulfonamide

N-[(E)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-4-methylbenzenesulfonamide (PubChem CID 135033918) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-[(E)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-4-methylbenzenesulfonamide
PubChem CID135033918
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC NameN-[(E)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-4-methylbenzenesulfonamide
SMILESC/C(=C\c1ccccc1)C(O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H19NO3S/c1-13-8-10-16(11-9-13)22(20,21)18-17(19)14(2)12-15-6-4-3-5-7-15/h3-12,17-19H,1-2H3/b14-12+
InChIKeyRVMLMJXFGQIARX-WYMLVPIESA-N
XLogP2.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 11162537
(E,3S)-3-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-enoic acid
CID 101455223
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
N-[2-[(E)-1-hydroxy-3-phenylprop-2-enyl]phenyl]-4-methylbenzenesulfonamide
CID 102344906
4-methyl-N-(2,3,3-trifluoro-1-phenylprop-2-enyl)benzenesulfonamide
CID 102415816
4-methyl-N-[(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl]benzenesulfonamide
CID 11152440
N-[(2Z)-2-benzylidene-3,3-dimethylbutyl]-4-methylbenzenesulfonamide
CID 10043080
4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide
CID 18606138
1-(1-chloro-2-phenylethenyl)sulfonyl-4-methylbenzene
CID 819514
(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid
CID 102211028
4-methyl-N-[(E)-1-phenylhex-1-en-3-yl]benzenesulfonamide
CID 102233869

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-4-methylbenzenesulfonamide (CID 135033918) is N-[(E)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-4-methylbenzenesulfonamide is C/C(=C\c1ccccc1)C(O)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(E)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-4-methylbenzenesulfonamide?
The InChIKey is RVMLMJXFGQIARX-WYMLVPIESA-N. The full InChI is InChI=1S/C17H19NO3S/c1-13-8-10-16(11-9-13)22(20,21)18-17(19)14(2)12-15-6-4-3-5-7-15/h3-12,17-19H,1-2H3/b14-12+.
What are the key properties of N-[(E)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-4-methylbenzenesulfonamide?
N-[(E)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-4-methylbenzenesulfonamide has a molecular weight of 317.41 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135033918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).