4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-fluorobenzenesulfonamide

C14H17BrFNO2S — CID 116528282

IUPAC4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCC1=CCCCC1)c1ccc(Br)cc1F
InChIInChI=1S/C14H17BrFNO2S/c15-12-6-7-14(13(16)10-12)20(18,19)17-9-8-11-4-2-1-3-5-11/h4,6-7,10,17H,1-3,5,8-9H2
InChIKeyVYCQKKUVXWYDPR-UHFFFAOYSA-N
MW362.26 g/mol
LogP3.76
Rot. Bonds5

About 4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-fluorobenzenesulfonamide

4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-fluorobenzenesulfonamide (PubChem CID 116528282) has the molecular formula C14H17BrFNO2S and a molecular weight of 362.26 g/mol. Its IUPAC name is 4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-fluorobenzenesulfonamide
PubChem CID116528282
Molecular FormulaC14H17BrFNO2S
Molecular Weight362.26 g/mol
Exact Mass361.01
IUPAC Name4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCC1=CCCCC1)c1ccc(Br)cc1F
InChIInChI=1S/C14H17BrFNO2S/c15-12-6-7-14(13(16)10-12)20(18,19)17-9-8-11-4-2-1-3-5-11/h4,6-7,10,17H,1-3,5,8-9H2
InChIKeyVYCQKKUVXWYDPR-UHFFFAOYSA-N
XLogP3.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-(cyclohexen-1-yl)ethyl]-5-fluorobenzenesulfonamide
CID 61111220
N-(2-aminoethyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527470
4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-3-fluorobenzenesulfonamide
CID 103844649
4-bromo-2-fluoro-N-(2-phenylethyl)benzenesulfonamide
CID 53364689
5-bromo-2-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-sulfonamide
CID 60779869
N-(2-aminoethyl)-4-bromo-2-fluorobenzenesulfonamide;hydrochloride
CID 120706203
4-bromo-2-fluoro-N-propylbenzenesulfonamide
CID 116527446
4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzenesulfonamide
CID 86796943
N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527471
4-amino-3-bromo-N-[2-(cyclohexen-1-yl)ethyl]benzenesulfonamide
CID 62058693
4-amino-2,6-dibromo-N-[2-(cyclohexen-1-yl)ethyl]benzenesulfonamide
CID 61113473
2-[(4-bromo-2-fluorophenyl)sulfonylamino]ethanesulfonyl chloride
CID 116530088

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-fluorobenzenesulfonamide (CID 116528282) is 4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-fluorobenzenesulfonamide is O=S(=O)(NCCC1=CCCCC1)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-fluorobenzenesulfonamide?
The InChIKey is VYCQKKUVXWYDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2S/c15-12-6-7-14(13(16)10-12)20(18,19)17-9-8-11-4-2-1-3-5-11/h4,6-7,10,17H,1-3,5,8-9H2.
What are the key properties of 4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-fluorobenzenesulfonamide?
4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-fluorobenzenesulfonamide has a molecular weight of 362.26 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 116528282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).