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

C15H20BrNO3S — CID 8721896

IUPAC4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1Br
InChIInChI=1S/C15H20BrNO3S/c1-20-15-11-13(7-8-14(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
InChIKeyBXFKBKHPVLBNCH-UHFFFAOYSA-N
MW374.30 g/mol
LogP3.63
Rot. Bonds6

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

4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybenzenesulfonamide (PubChem CID 8721896) has the molecular formula C15H20BrNO3S and a molecular weight of 374.30 g/mol. Its IUPAC name is 4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybenzenesulfonamide
PubChem CID8721896
Molecular FormulaC15H20BrNO3S
Molecular Weight374.30 g/mol
Exact Mass373.03
IUPAC Name4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1Br
InChIInChI=1S/C15H20BrNO3S/c1-20-15-11-13(7-8-14(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
InChIKeyBXFKBKHPVLBNCH-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

4-bromo-3-methoxy-N,N-dimethylbenzenesulfonamide
CID 935668
4-bromo-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 1092303
N-benzyl-4-bromo-3-methoxybenzenesulfonamide
CID 2221948
4-bromo-3-methoxy-N-(tetrahydro-2-furanylmethyl)benzenesulfonamide
CID 2967761
4-bromo-N-(4-methoxybenzyl)benzenesulfonamide
CID 986643
N-benzyl-4-bromo-3-ethoxybenzenesulfonamide
CID 2239292
3-bromo-N-cyclopentyl-4-methoxybenzenesulfonamide
CID 765790
4-bromo-N,N-diethyl-3-methoxybenzenesulfonamide
CID 850059
4-bromo-N-ethyl-3-methoxybenzenesulfonamide
CID 850060
4-bromo-3-ethoxy-N,N-diethylbenzenesulfonamide
CID 850071
4-Bromo-3-methoxybenzene-1-sulfonamide
CID 47001060
5-bromo-2-methoxy-N-phenethylbenzenesulfonamide
CID 1073737

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybenzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybenzenesulfonamide (CID 8721896) is 4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybenzenesulfonamide is COc1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1Br.
What is the InChIKey of 4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybenzenesulfonamide?
The InChIKey is BXFKBKHPVLBNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3S/c1-20-15-11-13(7-8-14(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 4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybenzenesulfonamide?
4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-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 4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybenzenesulfonamide is sourced from PubChem (CID 8721896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).