N-(1-bromo-4-methylpentan-2-yl)-3,3-dimethylbutane-1-sulfonamide

C12H26BrNO2S — CID 103521797

IUPACN-(1-bromo-4-methylpentan-2-yl)-3,3-dimethylbutane-1-sulfonamide
SMILESCC(C)CC(CBr)NS(=O)(=O)CCC(C)(C)C
InChIInChI=1S/C12H26BrNO2S/c1-10(2)8-11(9-13)14-17(15,16)7-6-12(3,4)5/h10-11,14H,6-9H2,1-5H3
InChIKeyFXGAHHSKBLHVRG-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.15
Rot. Bonds7

About N-(1-bromo-4-methylpentan-2-yl)-3,3-dimethylbutane-1-sulfonamide

N-(1-bromo-4-methylpentan-2-yl)-3,3-dimethylbutane-1-sulfonamide (PubChem CID 103521797) has the molecular formula C12H26BrNO2S and a molecular weight of 328.32 g/mol. Its IUPAC name is N-(1-bromo-4-methylpentan-2-yl)-3,3-dimethylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-bromo-4-methylpentan-2-yl)-3,3-dimethylbutane-1-sulfonamide
PubChem CID103521797
Molecular FormulaC12H26BrNO2S
Molecular Weight328.32 g/mol
Exact Mass327.09
IUPAC NameN-(1-bromo-4-methylpentan-2-yl)-3,3-dimethylbutane-1-sulfonamide
SMILESCC(C)CC(CBr)NS(=O)(=O)CCC(C)(C)C
InChIInChI=1S/C12H26BrNO2S/c1-10(2)8-11(9-13)14-17(15,16)7-6-12(3,4)5/h10-11,14H,6-9H2,1-5H3
InChIKeyFXGAHHSKBLHVRG-UHFFFAOYSA-N
XLogP3.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.15
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-bromo-4-methylpentan-2-yl)-3,3-dimethylbutane-1-sulfonamide?
The IUPAC name of N-(1-bromo-4-methylpentan-2-yl)-3,3-dimethylbutane-1-sulfonamide (CID 103521797) is N-(1-bromo-4-methylpentan-2-yl)-3,3-dimethylbutane-1-sulfonamide.
What is the SMILES notation for N-(1-bromo-4-methylpentan-2-yl)-3,3-dimethylbutane-1-sulfonamide?
The canonical SMILES for N-(1-bromo-4-methylpentan-2-yl)-3,3-dimethylbutane-1-sulfonamide is CC(C)CC(CBr)NS(=O)(=O)CCC(C)(C)C.
What is the InChIKey of N-(1-bromo-4-methylpentan-2-yl)-3,3-dimethylbutane-1-sulfonamide?
The InChIKey is FXGAHHSKBLHVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26BrNO2S/c1-10(2)8-11(9-13)14-17(15,16)7-6-12(3,4)5/h10-11,14H,6-9H2,1-5H3.
What are the key properties of N-(1-bromo-4-methylpentan-2-yl)-3,3-dimethylbutane-1-sulfonamide?
N-(1-bromo-4-methylpentan-2-yl)-3,3-dimethylbutane-1-sulfonamide has a molecular weight of 328.32 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4-methylpentan-2-yl)-3,3-dimethylbutane-1-sulfonamide is sourced from PubChem (CID 103521797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).