N-[[1-(bromomethyl)cyclohexyl]methyl]-3-methylbutane-1-sulfonamide

C13H26BrNO2S — CID 113359999

IUPACN-[[1-(bromomethyl)cyclohexyl]methyl]-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)NCC1(CBr)CCCCC1
InChIInChI=1S/C13H26BrNO2S/c1-12(2)6-9-18(16,17)15-11-13(10-14)7-4-3-5-8-13/h12,15H,3-11H2,1-2H3
InChIKeyFGDQZEHXUUNCBN-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.30
Rot. Bonds7

About N-[[1-(bromomethyl)cyclohexyl]methyl]-3-methylbutane-1-sulfonamide

N-[[1-(bromomethyl)cyclohexyl]methyl]-3-methylbutane-1-sulfonamide (PubChem CID 113359999) has the molecular formula C13H26BrNO2S and a molecular weight of 340.33 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclohexyl]methyl]-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cyclohexyl]methyl]-3-methylbutane-1-sulfonamide
PubChem CID113359999
Molecular FormulaC13H26BrNO2S
Molecular Weight340.33 g/mol
Exact Mass339.09
IUPAC NameN-[[1-(bromomethyl)cyclohexyl]methyl]-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)NCC1(CBr)CCCCC1
InChIInChI=1S/C13H26BrNO2S/c1-12(2)6-9-18(16,17)15-11-13(10-14)7-4-3-5-8-13/h12,15H,3-11H2,1-2H3
InChIKeyFGDQZEHXUUNCBN-UHFFFAOYSA-N
XLogP3.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(bromomethyl)cyclohexyl]methyl]ethanesulfonamide
CID 103969950
N-[[1-(bromomethyl)cyclopropyl]methyl]propane-1-sulfonamide
CID 115456556
N-[1-(bromomethyl)cyclohexyl]-3-methylbutane-1-sulfonamide
CID 114293779
propan-2-yl N-[[1-(bromomethyl)cyclohexyl]methylsulfamoyl]carbamate
CID 114466827
N-[[1-(aminomethyl)cyclopentyl]methyl]-2-methylpropane-1-sulfonamide
CID 115365877
N-[[1-(bromomethyl)cyclopropyl]methyl]methanesulfonamide
CID 115456558
N-[[1-(bromomethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide
CID 103969990
N-[[1-(bromomethyl)cyclopentyl]methyl]pyrrolidine-1-sulfonamide
CID 115365086
N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-3-methylbutane-1-sulfonamide
CID 65121314
N-[[1-(bromomethyl)cyclohexyl]methyl]propanamide
CID 103969670
N-[1-(hydroxymethyl)cyclopentyl]-3-methylbutane-1-sulfonamide
CID 63857521
1-(3-methylbutylsulfonylamino)cyclohexane-1-carbothioamide
CID 63856598

Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cyclohexyl]methyl]-3-methylbutane-1-sulfonamide?
The IUPAC name of N-[[1-(bromomethyl)cyclohexyl]methyl]-3-methylbutane-1-sulfonamide (CID 113359999) is N-[[1-(bromomethyl)cyclohexyl]methyl]-3-methylbutane-1-sulfonamide.
What is the SMILES notation for N-[[1-(bromomethyl)cyclohexyl]methyl]-3-methylbutane-1-sulfonamide?
The canonical SMILES for N-[[1-(bromomethyl)cyclohexyl]methyl]-3-methylbutane-1-sulfonamide is CC(C)CCS(=O)(=O)NCC1(CBr)CCCCC1.
What is the InChIKey of N-[[1-(bromomethyl)cyclohexyl]methyl]-3-methylbutane-1-sulfonamide?
The InChIKey is FGDQZEHXUUNCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BrNO2S/c1-12(2)6-9-18(16,17)15-11-13(10-14)7-4-3-5-8-13/h12,15H,3-11H2,1-2H3.
What are the key properties of N-[[1-(bromomethyl)cyclohexyl]methyl]-3-methylbutane-1-sulfonamide?
N-[[1-(bromomethyl)cyclohexyl]methyl]-3-methylbutane-1-sulfonamide has a molecular weight of 340.33 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(bromomethyl)cyclohexyl]methyl]-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 113359999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).