N-[(E)-6-hydroxyhex-3-enyl]-4-methylbenzenesulfonamide

C13H19NO3S — CID 45276233

IUPACN-[(E)-6-hydroxyhex-3-enyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC/C=C/CCO)cc1
InChIInChI=1S/C13H19NO3S/c1-12-6-8-13(9-7-12)18(16,17)14-10-4-2-3-5-11-15/h2-3,6-9,14-15H,4-5,10-11H2,1H3/b3-2+
InChIKeyAZZYWLYHGKQUGZ-NSCUHMNNSA-N
MW269.37 g/mol
LogP1.60
Rot. Bonds7

About N-[(E)-6-hydroxyhex-3-enyl]-4-methylbenzenesulfonamide

N-[(E)-6-hydroxyhex-3-enyl]-4-methylbenzenesulfonamide (PubChem CID 45276233) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-[(E)-6-hydroxyhex-3-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-6-hydroxyhex-3-enyl]-4-methylbenzenesulfonamide
PubChem CID45276233
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC NameN-[(E)-6-hydroxyhex-3-enyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC/C=C/CCO)cc1
InChIInChI=1S/C13H19NO3S/c1-12-6-8-13(9-7-12)18(16,17)14-10-4-2-3-5-11-15/h2-3,6-9,14-15H,4-5,10-11H2,1H3/b3-2+
InChIKeyAZZYWLYHGKQUGZ-NSCUHMNNSA-N
XLogP1.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-6-hydroxyhex-3-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-6-hydroxyhex-3-enyl]-4-methylbenzenesulfonamide (CID 45276233) is N-[(E)-6-hydroxyhex-3-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-6-hydroxyhex-3-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-6-hydroxyhex-3-enyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC/C=C/CCO)cc1.
What is the InChIKey of N-[(E)-6-hydroxyhex-3-enyl]-4-methylbenzenesulfonamide?
The InChIKey is AZZYWLYHGKQUGZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-12-6-8-13(9-7-12)18(16,17)14-10-4-2-3-5-11-15/h2-3,6-9,14-15H,4-5,10-11H2,1H3/b3-2+.
What are the key properties of N-[(E)-6-hydroxyhex-3-enyl]-4-methylbenzenesulfonamide?
N-[(E)-6-hydroxyhex-3-enyl]-4-methylbenzenesulfonamide has a molecular weight of 269.37 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-6-hydroxyhex-3-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 45276233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).