5-bromo-N-(cyclohexen-1-ylmethyl)-2-methoxy-4-methylbenzenesulfonamide

C15H20BrNO3S — CID 25248838

IUPAC5-bromo-N-(cyclohexen-1-ylmethyl)-2-methoxy-4-methylbenzenesulfonamide
SMILESCOc1cc(C)c(Br)cc1S(=O)(=O)NCC1=CCCCC1
InChIInChI=1S/C15H20BrNO3S/c1-11-8-14(20-2)15(9-13(11)16)21(18,19)17-10-12-6-4-3-5-7-12/h6,8-9,17H,3-5,7,10H2,1-2H3
InChIKeyJJJBCJJGZFLKLA-UHFFFAOYSA-N
MW374.30 g/mol
LogP3.54
Rot. Bonds5

About 5-bromo-N-(cyclohexen-1-ylmethyl)-2-methoxy-4-methylbenzenesulfonamide

5-bromo-N-(cyclohexen-1-ylmethyl)-2-methoxy-4-methylbenzenesulfonamide (PubChem CID 25248838) has the molecular formula C15H20BrNO3S and a molecular weight of 374.30 g/mol. Its IUPAC name is 5-bromo-N-(cyclohexen-1-ylmethyl)-2-methoxy-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-(cyclohexen-1-ylmethyl)-2-methoxy-4-methylbenzenesulfonamide
PubChem CID25248838
Molecular FormulaC15H20BrNO3S
Molecular Weight374.30 g/mol
Exact Mass373.03
IUPAC Name5-bromo-N-(cyclohexen-1-ylmethyl)-2-methoxy-4-methylbenzenesulfonamide
SMILESCOc1cc(C)c(Br)cc1S(=O)(=O)NCC1=CCCCC1
InChIInChI=1S/C15H20BrNO3S/c1-11-8-14(20-2)15(9-13(11)16)21(18,19)17-10-12-6-4-3-5-7-12/h6,8-9,17H,3-5,7,10H2,1-2H3
InChIKeyJJJBCJJGZFLKLA-UHFFFAOYSA-N
XLogP3.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 53.54
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-chloro-N-(cyclohexen-1-ylmethyl)-2,5-dimethoxybenzenesulfonamide
CID 25248835
5-bromo-N-ethyl-2-methoxy-4-methylbenzenesulfonamide
CID 9267366
N-(cyclohexen-1-ylmethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 100542921
5-bromo-2,4-dimethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721839
N-(2-amino-2-methylpropyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride
CID 119988082
5-bromo-N-[(2S)-2-hydroxypropyl]-2-methoxy-4-methylbenzenesulfonamide
CID 27262155
3-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071454
4-bromo-5-fluoro-2-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721894
5-bromo-2-methoxy-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120715849
N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride
CID 120583356
N-(3-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide
CID 119972422
5-bromo-2-methoxy-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide
CID 6978351

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(cyclohexen-1-ylmethyl)-2-methoxy-4-methylbenzenesulfonamide?
The IUPAC name of 5-bromo-N-(cyclohexen-1-ylmethyl)-2-methoxy-4-methylbenzenesulfonamide (CID 25248838) is 5-bromo-N-(cyclohexen-1-ylmethyl)-2-methoxy-4-methylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-(cyclohexen-1-ylmethyl)-2-methoxy-4-methylbenzenesulfonamide?
The canonical SMILES for 5-bromo-N-(cyclohexen-1-ylmethyl)-2-methoxy-4-methylbenzenesulfonamide is COc1cc(C)c(Br)cc1S(=O)(=O)NCC1=CCCCC1.
What is the InChIKey of 5-bromo-N-(cyclohexen-1-ylmethyl)-2-methoxy-4-methylbenzenesulfonamide?
The InChIKey is JJJBCJJGZFLKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3S/c1-11-8-14(20-2)15(9-13(11)16)21(18,19)17-10-12-6-4-3-5-7-12/h6,8-9,17H,3-5,7,10H2,1-2H3.
What are the key properties of 5-bromo-N-(cyclohexen-1-ylmethyl)-2-methoxy-4-methylbenzenesulfonamide?
5-bromo-N-(cyclohexen-1-ylmethyl)-2-methoxy-4-methylbenzenesulfonamide has a molecular weight of 374.30 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(cyclohexen-1-ylmethyl)-2-methoxy-4-methylbenzenesulfonamide is sourced from PubChem (CID 25248838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).