N-[[1-(bromomethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide

C15H22BrNO3S — CID 103969990

IUPACN-[[1-(bromomethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2(CBr)CCCCC2)cc1
InChIInChI=1S/C15H22BrNO3S/c1-20-13-5-7-14(8-6-13)21(18,19)17-12-15(11-16)9-3-2-4-10-15/h5-8,17H,2-4,9-12H2,1H3
InChIKeyNJGYPPKDHMWCNM-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.32
Rot. Bonds6

About N-[[1-(bromomethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide

N-[[1-(bromomethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide (PubChem CID 103969990) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide
PubChem CID103969990
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC NameN-[[1-(bromomethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2(CBr)CCCCC2)cc1
InChIInChI=1S/C15H22BrNO3S/c1-20-13-5-7-14(8-6-13)21(18,19)17-12-15(11-16)9-3-2-4-10-15/h5-8,17H,2-4,9-12H2,1H3
InChIKeyNJGYPPKDHMWCNM-UHFFFAOYSA-N
XLogP3.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide
CID 110292626
N-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide
CID 115456564
4-methoxy-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide
CID 11976658
3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-4-chlorobenzenesulfonamide
CID 106613159
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-propan-2-yloxybenzenesulfonamide
CID 110292678
1-[[(4-methoxyphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312097
4-(bromomethyl)-N-[(1-methylcyclopentyl)methyl]benzenesulfonamide
CID 65481827
4-(4-methoxyphenoxy)-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 120720556
4-tert-butyl-N-[[1-(4-methoxyphenyl)cyclopropyl]methyl]benzenesulfonamide
CID 42269363
N-[(3-hydroxyoxolan-3-yl)methyl]-4-methoxybenzenesulfonamide
CID 103848152
4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 2164945
N-[[1-(bromomethyl)cyclohexyl]methyl]ethanesulfonamide
CID 103969950

Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[[1-(bromomethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide (CID 103969990) is N-[[1-(bromomethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[[1-(bromomethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[[1-(bromomethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC2(CBr)CCCCC2)cc1.
What is the InChIKey of N-[[1-(bromomethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide?
The InChIKey is NJGYPPKDHMWCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c1-20-13-5-7-14(8-6-13)21(18,19)17-12-15(11-16)9-3-2-4-10-15/h5-8,17H,2-4,9-12H2,1H3.
What are the key properties of N-[[1-(bromomethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide?
N-[[1-(bromomethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide has a molecular weight of 376.32 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(bromomethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 103969990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).