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

C15H20BrNO3S — CID 1319888

IUPAC3-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1Br
InChIInChI=1S/C15H20BrNO3S/c1-20-15-8-7-13(11-14(15)16)21(18,19)17-10-9-12-5-3-2-4-6-12/h5,7-8,11,17H,2-4,6,9-10H2,1H3
InChIKeyVEMHETZSDSRMOM-UHFFFAOYSA-N
MW374.30 g/mol
LogP3.63
Rot. Bonds6

About 3-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4-methoxybenzenesulfonamide

3-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4-methoxybenzenesulfonamide (PubChem CID 1319888) has the molecular formula C15H20BrNO3S and a molecular weight of 374.30 g/mol. Its IUPAC name is 3-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4-methoxybenzenesulfonamide
PubChem CID1319888
Molecular FormulaC15H20BrNO3S
Molecular Weight374.30 g/mol
Exact Mass373.03
IUPAC Name3-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1Br
InChIInChI=1S/C15H20BrNO3S/c1-20-15-8-7-13(11-14(15)16)21(18,19)17-10-9-12-5-3-2-4-6-12/h5,7-8,11,17H,2-4,6,9-10H2,1H3
InChIKeyVEMHETZSDSRMOM-UHFFFAOYSA-N
XLogP3.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-((3-Bromo-4-methoxyphenyl)sulfonyl)pyrrolidine
CID 765795
4-bromo-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 1092303
1-((3-Bromo-4-methoxyphenyl)sulfonyl)-4-ethylpiperazine
CID 1295697
3-bromo-4-methoxy-N-{2-[(3-methylbenzyl)thio]ethyl}benzenesulfonamide
CID 2289395
3-bromo-N-[2-(diethylamino)ethyl]-4-methoxybenzenesulfonamide
CID 2442102
N-(3-bicyclo[2.2.1]heptanyl)-3-bromo-4-methoxybenzenesulfonamide
CID 2893758
3-bromo-N-cyclopropyl-4-methoxybenzenesulfonamide
CID 880441
5-bromo-N-ethyl-2-methoxybenzenesulfonamide
CID 935464
N-benzyl-3-bromo-4-methoxybenzenesulfonamide
CID 1120507
1-(3-Bromo-4-methoxyphenyl)sulfonylpiperidine
CID 738615
3-bromo-N-cyclopentyl-4-methoxybenzenesulfonamide
CID 765790
1-[(3-Bromo-4-methoxyphenyl)sulfonyl]azepane
CID 800461

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4-methoxybenzenesulfonamide (CID 1319888) is 3-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1Br.
What is the InChIKey of 3-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is VEMHETZSDSRMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3S/c1-20-15-8-7-13(11-14(15)16)21(18,19)17-10-9-12-5-3-2-4-6-12/h5,7-8,11,17H,2-4,6,9-10H2,1H3.
What are the key properties of 3-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4-methoxybenzenesulfonamide?
3-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 374.30 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 1319888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).