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

C14H28BrNO2S — CID 103521816

IUPACN-[[1-(bromomethyl)cyclohexyl]methyl]-3,3-dimethylbutane-1-sulfonamide
SMILESCC(C)(C)CCS(=O)(=O)NCC1(CBr)CCCCC1
InChIInChI=1S/C14H28BrNO2S/c1-13(2,3)9-10-19(17,18)16-12-14(11-15)7-5-4-6-8-14/h16H,4-12H2,1-3H3
InChIKeyARFROXREGHIKIQ-UHFFFAOYSA-N
MW354.35 g/mol
LogP3.69
Rot. Bonds6

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

N-[[1-(bromomethyl)cyclohexyl]methyl]-3,3-dimethylbutane-1-sulfonamide (PubChem CID 103521816) has the molecular formula C14H28BrNO2S and a molecular weight of 354.35 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclohexyl]methyl]-3,3-dimethylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cyclohexyl]methyl]-3,3-dimethylbutane-1-sulfonamide
PubChem CID103521816
Molecular FormulaC14H28BrNO2S
Molecular Weight354.35 g/mol
Exact Mass353.10
IUPAC NameN-[[1-(bromomethyl)cyclohexyl]methyl]-3,3-dimethylbutane-1-sulfonamide
SMILESCC(C)(C)CCS(=O)(=O)NCC1(CBr)CCCCC1
InChIInChI=1S/C14H28BrNO2S/c1-13(2,3)9-10-19(17,18)16-12-14(11-15)7-5-4-6-8-14/h16H,4-12H2,1-3H3
InChIKeyARFROXREGHIKIQ-UHFFFAOYSA-N
XLogP3.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cyclohexyl]methyl]-3,3-dimethylbutane-1-sulfonamide?
The IUPAC name of N-[[1-(bromomethyl)cyclohexyl]methyl]-3,3-dimethylbutane-1-sulfonamide (CID 103521816) is N-[[1-(bromomethyl)cyclohexyl]methyl]-3,3-dimethylbutane-1-sulfonamide.
What is the SMILES notation for N-[[1-(bromomethyl)cyclohexyl]methyl]-3,3-dimethylbutane-1-sulfonamide?
The canonical SMILES for N-[[1-(bromomethyl)cyclohexyl]methyl]-3,3-dimethylbutane-1-sulfonamide is CC(C)(C)CCS(=O)(=O)NCC1(CBr)CCCCC1.
What is the InChIKey of N-[[1-(bromomethyl)cyclohexyl]methyl]-3,3-dimethylbutane-1-sulfonamide?
The InChIKey is ARFROXREGHIKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28BrNO2S/c1-13(2,3)9-10-19(17,18)16-12-14(11-15)7-5-4-6-8-14/h16H,4-12H2,1-3H3.
What are the key properties of N-[[1-(bromomethyl)cyclohexyl]methyl]-3,3-dimethylbutane-1-sulfonamide?
N-[[1-(bromomethyl)cyclohexyl]methyl]-3,3-dimethylbutane-1-sulfonamide has a molecular weight of 354.35 g/mol, XLogP of 3.69, 6 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]-3,3-dimethylbutane-1-sulfonamide is sourced from PubChem (CID 103521816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).