4-bromo-N-[[3-[(Z)-6-hydroxyhex-1-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]benzenesulfonamide

C20H28BrNO3S — CID 70396543

IUPAC4-bromo-N-[[3-[(Z)-6-hydroxyhex-1-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1C2CCC(C2)C1/C=C\CCCCO)c1ccc(Br)cc1
InChIInChI=1S/C20H28BrNO3S/c21-17-8-10-18(11-9-17)26(24,25)22-14-20-16-7-6-15(13-16)19(20)5-3-1-2-4-12-23/h3,5,8-11,15-16,19-20,22-23H,1-2,4,6-7,12-14H2/b5-3-
InChIKeyHCSXEDKCZGMUGE-HYXAFXHYSA-N
MW442.42 g/mol
LogP4.11
Rot. Bonds9

About 4-bromo-N-[[3-[(Z)-6-hydroxyhex-1-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]benzenesulfonamide

4-bromo-N-[[3-[(Z)-6-hydroxyhex-1-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]benzenesulfonamide (PubChem CID 70396543) has the molecular formula C20H28BrNO3S and a molecular weight of 442.42 g/mol. Its IUPAC name is 4-bromo-N-[[3-[(Z)-6-hydroxyhex-1-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[[3-[(Z)-6-hydroxyhex-1-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]benzenesulfonamide
PubChem CID70396543
Molecular FormulaC20H28BrNO3S
Molecular Weight442.42 g/mol
Exact Mass441.10
IUPAC Name4-bromo-N-[[3-[(Z)-6-hydroxyhex-1-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1C2CCC(C2)C1/C=C\CCCCO)c1ccc(Br)cc1
InChIInChI=1S/C20H28BrNO3S/c21-17-8-10-18(11-9-17)26(24,25)22-14-20-16-7-6-15(13-16)19(20)5-3-1-2-4-12-23/h3,5,8-11,15-16,19-20,22-23H,1-2,4,6-7,12-14H2/b5-3-
InChIKeyHCSXEDKCZGMUGE-HYXAFXHYSA-N
XLogP4.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 54.11
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 4-bromo-N-[[3-[(Z)-6-hydroxyhex-1-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[[3-[(Z)-6-hydroxyhex-1-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]benzenesulfonamide (CID 70396543) is 4-bromo-N-[[3-[(Z)-6-hydroxyhex-1-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[[3-[(Z)-6-hydroxyhex-1-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[[3-[(Z)-6-hydroxyhex-1-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]benzenesulfonamide is O=S(=O)(NCC1C2CCC(C2)C1/C=C\CCCCO)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[[3-[(Z)-6-hydroxyhex-1-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]benzenesulfonamide?
The InChIKey is HCSXEDKCZGMUGE-HYXAFXHYSA-N. The full InChI is InChI=1S/C20H28BrNO3S/c21-17-8-10-18(11-9-17)26(24,25)22-14-20-16-7-6-15(13-16)19(20)5-3-1-2-4-12-23/h3,5,8-11,15-16,19-20,22-23H,1-2,4,6-7,12-14H2/b5-3-.
What are the key properties of 4-bromo-N-[[3-[(Z)-6-hydroxyhex-1-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]benzenesulfonamide?
4-bromo-N-[[3-[(Z)-6-hydroxyhex-1-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]benzenesulfonamide has a molecular weight of 442.42 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[3-[(Z)-6-hydroxyhex-1-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]benzenesulfonamide is sourced from PubChem (CID 70396543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).