N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methoxyethanesulfonamide

C11H22BrNO3S — CID 114293958

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)NC1(CBr)CCCC(C)C1
InChIInChI=1S/C11H22BrNO3S/c1-10-4-3-5-11(8-10,9-12)13-17(14,15)7-6-16-2/h10,13H,3-9H2,1-2H3
InChIKeyYCSQQRBCFVALGV-UHFFFAOYSA-N
MW328.27 g/mol
LogP1.90
Rot. Bonds6

About N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methoxyethanesulfonamide

N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methoxyethanesulfonamide (PubChem CID 114293958) has the molecular formula C11H22BrNO3S and a molecular weight of 328.27 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methoxyethanesulfonamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]-2-methoxyethanesulfonamide
PubChem CID114293958
Molecular FormulaC11H22BrNO3S
Molecular Weight328.27 g/mol
Exact Mass327.05
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)NC1(CBr)CCCC(C)C1
InChIInChI=1S/C11H22BrNO3S/c1-10-4-3-5-11(8-10,9-12)13-17(14,15)7-6-16-2/h10,13H,3-9H2,1-2H3
InChIKeyYCSQQRBCFVALGV-UHFFFAOYSA-N
XLogP1.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 51.90
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-(bromomethyl)-3-methylcyclohexyl]cyclopropanesulfonamide
CID 114293912
N-[1-(hydroxymethyl)cyclohexyl]-2-methoxyethanesulfonamide
CID 62520965
2-[1-(2-methoxyethylsulfonylamino)cyclobutyl]acetic acid
CID 79846124
N-[1-(chloromethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide
CID 65032978
N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide
CID 63290378
N-[1-(aminomethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide
CID 63290240
N-[1-(bromomethyl)-3-methylcyclohexyl]-1-ethylimidazole-4-sulfonamide
CID 114293922
N-[1-(bromomethyl)-3-methylcyclohexyl]-1H-imidazole-5-sulfonamide
CID 114293943
N-[1-(bromomethyl)-3-methylcyclohexyl]-3,4-difluorobenzenesulfonamide
CID 114293927
N-[1-(aminomethyl)-3-methylcyclohexyl]-1-cyclopropylmethanesulfonamide
CID 64989375
N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-pyridin-4-ylethanesulfonamide
CID 62525659
N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylpropanamide
CID 104522425

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methoxyethanesulfonamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methoxyethanesulfonamide (CID 114293958) is N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methoxyethanesulfonamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methoxyethanesulfonamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methoxyethanesulfonamide is COCCS(=O)(=O)NC1(CBr)CCCC(C)C1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methoxyethanesulfonamide?
The InChIKey is YCSQQRBCFVALGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BrNO3S/c1-10-4-3-5-11(8-10,9-12)13-17(14,15)7-6-16-2/h10,13H,3-9H2,1-2H3.
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methoxyethanesulfonamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methoxyethanesulfonamide has a molecular weight of 328.27 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methoxyethanesulfonamide is sourced from PubChem (CID 114293958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).