N-[1-(bromomethyl)-3-methylcyclohexyl]propane-2-sulfonamide

C11H22BrNO2S — CID 114293935

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]propane-2-sulfonamide
SMILESCC1CCCC(CBr)(NS(=O)(=O)C(C)C)C1
InChIInChI=1S/C11H22BrNO2S/c1-9(2)16(14,15)13-11(8-12)6-4-5-10(3)7-11/h9-10,13H,4-8H2,1-3H3
InChIKeyMSDXGBCDVLVQMW-UHFFFAOYSA-N
MW312.27 g/mol
LogP2.66
Rot. Bonds4

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

N-[1-(bromomethyl)-3-methylcyclohexyl]propane-2-sulfonamide (PubChem CID 114293935) has the molecular formula C11H22BrNO2S and a molecular weight of 312.27 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]propane-2-sulfonamide
PubChem CID114293935
Molecular FormulaC11H22BrNO2S
Molecular Weight312.27 g/mol
Exact Mass311.06
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]propane-2-sulfonamide
SMILESCC1CCCC(CBr)(NS(=O)(=O)C(C)C)C1
InChIInChI=1S/C11H22BrNO2S/c1-9(2)16(14,15)13-11(8-12)6-4-5-10(3)7-11/h9-10,13H,4-8H2,1-3H3
InChIKeyMSDXGBCDVLVQMW-UHFFFAOYSA-N
XLogP2.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 52.66
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)-3-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83058115
N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-difluoromethanesulfonamide
CID 114293913
3-(bromomethyl)-N-tert-butylcyclohexane-1-sulfonamide
CID 145777941
1-cyclohexyl-N-(1,3-dibromo-2-methylpropan-2-yl)methanesulfonamide
CID 81967058
N-[1-(bromomethyl)-3-methylcyclohexyl]-1-methylsulfonylmethanesulfonamide
CID 82843496
N-[1-(bromomethyl)cyclohexyl]-3,3-dimethylbutane-1-sulfonamide
CID 103521778
N-[1-(bromomethyl)-3-methylcyclohexyl]-3,3-dimethylbutane-1-sulfonamide
CID 103521780
N-[1-(bromomethyl)cyclohexyl]cyclopentanesulfonamide
CID 105361765
N-[1-(bromomethyl)-4-methylcyclohexyl]cyclopentanesulfonamide
CID 105361767
N-(1-bromo-3-methylpentan-3-yl)-1-cyclohexylmethanesulfonamide
CID 106169825
N-[1-bromo-2-(bromomethyl)butan-2-yl]-1-cyclohexylmethanesulfonamide
CID 107868289
N-[1-(bromomethyl)cyclohexyl]-1-cyclohexylmethanesulfonamide
CID 113271016

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]propane-2-sulfonamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]propane-2-sulfonamide (CID 114293935) is N-[1-(bromomethyl)-3-methylcyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]propane-2-sulfonamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]propane-2-sulfonamide is CC1CCCC(CBr)(NS(=O)(=O)C(C)C)C1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]propane-2-sulfonamide?
The InChIKey is MSDXGBCDVLVQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BrNO2S/c1-9(2)16(14,15)13-11(8-12)6-4-5-10(3)7-11/h9-10,13H,4-8H2,1-3H3.
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]propane-2-sulfonamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]propane-2-sulfonamide has a molecular weight of 312.27 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-3-methylcyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 114293935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).