N-(cyclohexen-1-ylmethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide

C16H23NO3S — CID 100542921

IUPACN-(cyclohexen-1-ylmethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NCC2=CCCCC2)c(C)c1
InChIInChI=1S/C16H23NO3S/c1-12-9-15(20-3)10-13(2)16(12)21(18,19)17-11-14-7-5-4-6-8-14/h7,9-10,17H,4-6,8,11H2,1-3H3
InChIKeyZYJIWKDJQUJGFB-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.09
Rot. Bonds5

About N-(cyclohexen-1-ylmethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide

N-(cyclohexen-1-ylmethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide (PubChem CID 100542921) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-(cyclohexen-1-ylmethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(cyclohexen-1-ylmethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide
PubChem CID100542921
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-(cyclohexen-1-ylmethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NCC2=CCCCC2)c(C)c1
InChIInChI=1S/C16H23NO3S/c1-12-9-15(20-3)10-13(2)16(12)21(18,19)17-11-14-7-5-4-6-8-14/h7,9-10,17H,4-6,8,11H2,1-3H3
InChIKeyZYJIWKDJQUJGFB-UHFFFAOYSA-N
XLogP3.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.09
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

5-bromo-N-(cyclohexen-1-ylmethyl)-2-methoxy-4-methylbenzenesulfonamide
CID 25248838
4-chloro-N-(cyclohexen-1-ylmethyl)-2,5-dimethoxybenzenesulfonamide
CID 25248835
N-[(4-methoxyphenyl)methyl]-2,4,6-trimethylbenzenesulfonamide
CID 668979
N-[(1-hydroxycyclobutyl)methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 115753994
2,4,6-trimethyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694284
4-methoxy-2,6-dimethyl-N-[(4-morpholin-4-ylphenyl)methyl]benzenesulfonamide
CID 94249243
N-[2-(cyclopenten-1-yl)ethyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 106150784
4-methoxy-2,6-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 61021674
4-methoxy-2,6-dimethyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 110739054
4-methoxy-2,6-dimethyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974453
5-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]pentanoic acid
CID 62034487
4-methoxy-2,6-dimethyl-N-[(1-methyl-2-oxo-3-pyridinyl)methyl]benzenesulfonamide
CID 110730456

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexen-1-ylmethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide?
The IUPAC name of N-(cyclohexen-1-ylmethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide (CID 100542921) is N-(cyclohexen-1-ylmethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(cyclohexen-1-ylmethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for N-(cyclohexen-1-ylmethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)NCC2=CCCCC2)c(C)c1.
What is the InChIKey of N-(cyclohexen-1-ylmethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide?
The InChIKey is ZYJIWKDJQUJGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12-9-15(20-3)10-13(2)16(12)21(18,19)17-11-14-7-5-4-6-8-14/h7,9-10,17H,4-6,8,11H2,1-3H3.
What are the key properties of N-(cyclohexen-1-ylmethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide?
N-(cyclohexen-1-ylmethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide has a molecular weight of 309.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexen-1-ylmethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 100542921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).