3-bromo-N-hexylbenzenesulfonamide

C12H18BrNO2S — CID 31481292

IUPAC3-bromo-N-hexylbenzenesulfonamide
SMILESCCCCCCNS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C12H18BrNO2S/c1-2-3-4-5-9-14-17(15,16)12-8-6-7-11(13)10-12/h6-8,10,14H,2-5,9H2,1H3
InChIKeyWRZUPBLYAKCXBY-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.31
Rot. Bonds7

About 3-bromo-N-hexylbenzenesulfonamide

3-bromo-N-hexylbenzenesulfonamide (PubChem CID 31481292) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is 3-bromo-N-hexylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-hexylbenzenesulfonamide
PubChem CID31481292
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Name3-bromo-N-hexylbenzenesulfonamide
SMILESCCCCCCNS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C12H18BrNO2S/c1-2-3-4-5-9-14-17(15,16)12-8-6-7-11(13)10-12/h6-8,10,14H,2-5,9H2,1H3
InChIKeyWRZUPBLYAKCXBY-UHFFFAOYSA-N
XLogP3.31
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-tridecylbenzenesulfonamide
CID 3514704
N-dodecyl-3-(trifluoromethyl)benzenesulfonamide
CID 23358572
N-octyl-3-(trifluoromethyl)benzenesulfonamide
CID 67803477
3-bromo-N-(3-cyanopropyl)benzenesulfonamide
CID 62665683
3-nitro-N-octylbenzenesulfonamide
CID 19681347
3-(1-aminoethyl)-N-octylbenzenesulfonamide
CID 115569030
3-cyano-N-pentylbenzenesulfonamide
CID 3575653
N-(2-aminoethyl)-3-bromobenzenesulfonamide;hydrochloride
CID 119960213
N-nonylnaphthalene-2-sulfonamide
CID 19681387
3-(1-hydroxyethyl)-N-pentylbenzenesulfonamide
CID 43507340
5-[(3-bromophenyl)sulfonylamino]-N'-hydroxypentanimidamide
CID 77036740
3-bromo-N-(3-chlorobutyl)benzenesulfonamide
CID 65033049

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-hexylbenzenesulfonamide?
The IUPAC name of 3-bromo-N-hexylbenzenesulfonamide (CID 31481292) is 3-bromo-N-hexylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-hexylbenzenesulfonamide?
The canonical SMILES for 3-bromo-N-hexylbenzenesulfonamide is CCCCCCNS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-hexylbenzenesulfonamide?
The InChIKey is WRZUPBLYAKCXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-2-3-4-5-9-14-17(15,16)12-8-6-7-11(13)10-12/h6-8,10,14H,2-5,9H2,1H3.
What are the key properties of 3-bromo-N-hexylbenzenesulfonamide?
3-bromo-N-hexylbenzenesulfonamide has a molecular weight of 320.25 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-hexylbenzenesulfonamide is sourced from PubChem (CID 31481292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).