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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-6-[(1R,2R,3S,4S)-3-[[(3,4-difluorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 142042433
(Z)-6-[(1R,2R,3S,4S)-3-[[(2,5-difluorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 142042416
(Z)-6-[(1R,2R,3S,4S)-3-[(3-bromophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 139764636
(Z)-6-[(1R,3S)-3-[(4-bromophenyl)sulfonylamino]cyclopentyl]hex-5-enamide
CID 139697175
(E)-6-[3-[[[(E)-2-(3-methylphenyl)ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 18798057
methyl (Z)-6-[3-[(4-chlorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoate
CID 67929210
4-bromo-N-(thian-2-ylmethyl)benzenesulfonamide
CID 80613183
4-bromo-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616540
(Z)-6-[(1S,2R,3S,4R)-3-[3-(4-bromo-2-methylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 59956748
methyl 2-[(4-bromophenyl)sulfonylamino]acetate
CID 669307
4-bromo-N-[8-[(4-bromophenyl)sulfonylamino]octyl]benzenesulfonamide
CID 3544635
4-bromo-N-(3-methyl-2-oxobutyl)benzenesulfonamide
CID 64996479

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).