3-bromo-4-hept-6-enoxybenzenesulfonamide

C13H18BrNO3S — CID 107007678

IUPAC3-bromo-4-hept-6-enoxybenzenesulfonamide
SMILESC=CCCCCCOc1ccc(S(N)(=O)=O)cc1Br
InChIInChI=1S/C13H18BrNO3S/c1-2-3-4-5-6-9-18-13-8-7-11(10-12(13)14)19(15,16)17/h2,7-8,10H,1,3-6,9H2,(H2,15,16,17)
InChIKeyHIEYJPTYMOCDLY-UHFFFAOYSA-N
MW348.26 g/mol
LogP3.22
Rot. Bonds8

About 3-bromo-4-hept-6-enoxybenzenesulfonamide

3-bromo-4-hept-6-enoxybenzenesulfonamide (PubChem CID 107007678) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 3-bromo-4-hept-6-enoxybenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-hept-6-enoxybenzenesulfonamide
PubChem CID107007678
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name3-bromo-4-hept-6-enoxybenzenesulfonamide
SMILESC=CCCCCCOc1ccc(S(N)(=O)=O)cc1Br
InChIInChI=1S/C13H18BrNO3S/c1-2-3-4-5-6-9-18-13-8-7-11(10-12(13)14)19(15,16)17/h2,7-8,10H,1,3-6,9H2,(H2,15,16,17)
InChIKeyHIEYJPTYMOCDLY-UHFFFAOYSA-N
XLogP3.22
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.22
H-Bond Donors ≤ 51
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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Related Compounds

3-bromo-4-nonoxybenzenesulfonamide
CID 43342292
2-pent-4-enoxy-5-sulfamoylbenzoic acid
CID 79114371
5-bromo-2-fluoro-4-hept-6-enoxybenzenesulfonamide
CID 107007701
2-bromo-4-fluoro-1-hex-5-enoxybenzene
CID 121012667
2-but-3-enoxy-5-sulfamoylbenzoic acid
CID 43322681
3-bromo-4-(3-phenylpropoxy)benzenesulfonamide
CID 43342283
3-(2-bromo-4-sulfamoylphenoxy)propanoic acid
CID 43164341
4-but-3-enoxy-3-tert-butylbenzenesulfonamide
CID 82915270
2-(2-bromo-4-sulfamoylphenoxy)acetic acid
CID 43164345
3-bromo-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide
CID 82921916
N-[(3-bromo-4-hept-6-enoxyphenyl)methyl]ethanamine
CID 107006156
2-bromo-4-hept-6-enoxy-1-(trifluoromethoxy)benzene
CID 107007309

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hept-6-enoxybenzenesulfonamide?
The IUPAC name of 3-bromo-4-hept-6-enoxybenzenesulfonamide (CID 107007678) is 3-bromo-4-hept-6-enoxybenzenesulfonamide.
What is the SMILES notation for 3-bromo-4-hept-6-enoxybenzenesulfonamide?
The canonical SMILES for 3-bromo-4-hept-6-enoxybenzenesulfonamide is C=CCCCCCOc1ccc(S(N)(=O)=O)cc1Br.
What is the InChIKey of 3-bromo-4-hept-6-enoxybenzenesulfonamide?
The InChIKey is HIEYJPTYMOCDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-2-3-4-5-6-9-18-13-8-7-11(10-12(13)14)19(15,16)17/h2,7-8,10H,1,3-6,9H2,(H2,15,16,17).
What are the key properties of 3-bromo-4-hept-6-enoxybenzenesulfonamide?
3-bromo-4-hept-6-enoxybenzenesulfonamide has a molecular weight of 348.26 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hept-6-enoxybenzenesulfonamide is sourced from PubChem (CID 107007678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).