N-[3-(bromomethyl)pentan-3-yl]-3,3-dimethylbutane-1-sulfonamide

C12H26BrNO2S — CID 103521781

IUPACN-[3-(bromomethyl)pentan-3-yl]-3,3-dimethylbutane-1-sulfonamide
SMILESCCC(CC)(CBr)NS(=O)(=O)CCC(C)(C)C
InChIInChI=1S/C12H26BrNO2S/c1-6-12(7-2,10-13)14-17(15,16)9-8-11(3,4)5/h14H,6-10H2,1-5H3
InChIKeyIYNNCEURAHAPDL-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.30
Rot. Bonds7

About N-[3-(bromomethyl)pentan-3-yl]-3,3-dimethylbutane-1-sulfonamide

N-[3-(bromomethyl)pentan-3-yl]-3,3-dimethylbutane-1-sulfonamide (PubChem CID 103521781) has the molecular formula C12H26BrNO2S and a molecular weight of 328.32 g/mol. Its IUPAC name is N-[3-(bromomethyl)pentan-3-yl]-3,3-dimethylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)pentan-3-yl]-3,3-dimethylbutane-1-sulfonamide
PubChem CID103521781
Molecular FormulaC12H26BrNO2S
Molecular Weight328.32 g/mol
Exact Mass327.09
IUPAC NameN-[3-(bromomethyl)pentan-3-yl]-3,3-dimethylbutane-1-sulfonamide
SMILESCCC(CC)(CBr)NS(=O)(=O)CCC(C)(C)C
InChIInChI=1S/C12H26BrNO2S/c1-6-12(7-2,10-13)14-17(15,16)9-8-11(3,4)5/h14H,6-10H2,1-5H3
InChIKeyIYNNCEURAHAPDL-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
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

1-Propanesulfonamide, 3-bromo-N-(1,1,3,3-tetramethylbutyl)-
CID 99367
N-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83058401
N-(1-bromo-3-methylpentan-3-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 106170056
N-(1,3-dibromo-2-methylpropan-2-yl)-3-methylbutane-1-sulfonamide
CID 81967252
N-(1,3-dibromo-2-methylpropan-2-yl)-2,2-dimethylpropane-1-sulfonamide
CID 81967363
N-(1,3-dibromo-2-methylpropan-2-yl)butane-1-sulfonamide
CID 81967570
N-[1-(bromomethyl)cyclohexyl]-3,3-dimethylbutane-1-sulfonamide
CID 103521778
N-(1-bromo-2-methylbutan-2-yl)-3,3-dimethylbutane-1-sulfonamide
CID 103521779
N-(1-bromopropan-2-yl)-3,3-dimethylbutane-1-sulfonamide
CID 103521783
N-(5-bromopentan-2-yl)-3,3-dimethylbutane-1-sulfonamide
CID 103521786
N-[1-(bromomethyl)cyclopentyl]-3,3-dimethylbutane-1-sulfonamide
CID 103521796
N-(1-bromobutan-2-yl)-3,3-dimethylbutane-1-sulfonamide
CID 103521802

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-3,3-dimethylbutane-1-sulfonamide?
The IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-3,3-dimethylbutane-1-sulfonamide (CID 103521781) is N-[3-(bromomethyl)pentan-3-yl]-3,3-dimethylbutane-1-sulfonamide.
What is the SMILES notation for N-[3-(bromomethyl)pentan-3-yl]-3,3-dimethylbutane-1-sulfonamide?
The canonical SMILES for N-[3-(bromomethyl)pentan-3-yl]-3,3-dimethylbutane-1-sulfonamide is CCC(CC)(CBr)NS(=O)(=O)CCC(C)(C)C.
What is the InChIKey of N-[3-(bromomethyl)pentan-3-yl]-3,3-dimethylbutane-1-sulfonamide?
The InChIKey is IYNNCEURAHAPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26BrNO2S/c1-6-12(7-2,10-13)14-17(15,16)9-8-11(3,4)5/h14H,6-10H2,1-5H3.
What are the key properties of N-[3-(bromomethyl)pentan-3-yl]-3,3-dimethylbutane-1-sulfonamide?
N-[3-(bromomethyl)pentan-3-yl]-3,3-dimethylbutane-1-sulfonamide has a molecular weight of 328.32 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-[3-(bromomethyl)pentan-3-yl]-3,3-dimethylbutane-1-sulfonamide is sourced from PubChem (CID 103521781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).