N-[1-(bromomethyl)-3-methylcyclohexyl]butane-1-sulfonamide

C12H24BrNO2S — CID 114293934

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NC1(CBr)CCCC(C)C1
InChIInChI=1S/C12H24BrNO2S/c1-3-4-8-17(15,16)14-12(10-13)7-5-6-11(2)9-12/h11,14H,3-10H2,1-2H3
InChIKeyRVKFIMHVPGWHOM-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.05
Rot. Bonds6

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

N-[1-(bromomethyl)-3-methylcyclohexyl]butane-1-sulfonamide (PubChem CID 114293934) has the molecular formula C12H24BrNO2S and a molecular weight of 326.30 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]butane-1-sulfonamide
PubChem CID114293934
Molecular FormulaC12H24BrNO2S
Molecular Weight326.30 g/mol
Exact Mass325.07
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NC1(CBr)CCCC(C)C1
InChIInChI=1S/C12H24BrNO2S/c1-3-4-8-17(15,16)14-12(10-13)7-5-6-11(2)9-12/h11,14H,3-10H2,1-2H3
InChIKeyRVKFIMHVPGWHOM-UHFFFAOYSA-N
XLogP3.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-(bromomethyl)-3-methylcyclohexyl]butane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]butane-1-sulfonamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]butane-1-sulfonamide (CID 114293934) is N-[1-(bromomethyl)-3-methylcyclohexyl]butane-1-sulfonamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]butane-1-sulfonamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]butane-1-sulfonamide is CCCCS(=O)(=O)NC1(CBr)CCCC(C)C1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]butane-1-sulfonamide?
The InChIKey is RVKFIMHVPGWHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrNO2S/c1-3-4-8-17(15,16)14-12(10-13)7-5-6-11(2)9-12/h11,14H,3-10H2,1-2H3.
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]butane-1-sulfonamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]butane-1-sulfonamide has a molecular weight of 326.30 g/mol, XLogP of 3.05, 6 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]butane-1-sulfonamide is sourced from PubChem (CID 114293934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).