N-(2-bromoethyl)-3-methyl-N-pentan-3-ylpiperidine-1-sulfonamide

C13H27BrN2O2S — CID 80675030

IUPACN-(2-bromoethyl)-3-methyl-N-pentan-3-ylpiperidine-1-sulfonamide
SMILESCCC(CC)N(CCBr)S(=O)(=O)N1CCCC(C)C1
InChIInChI=1S/C13H27BrN2O2S/c1-4-13(5-2)16(10-8-14)19(17,18)15-9-6-7-12(3)11-15/h12-13H,4-11H2,1-3H3
InChIKeyOJVVMDQJHLUZGE-UHFFFAOYSA-N
MW355.34 g/mol
LogP2.85
Rot. Bonds7

About N-(2-bromoethyl)-3-methyl-N-pentan-3-ylpiperidine-1-sulfonamide

N-(2-bromoethyl)-3-methyl-N-pentan-3-ylpiperidine-1-sulfonamide (PubChem CID 80675030) has the molecular formula C13H27BrN2O2S and a molecular weight of 355.34 g/mol. Its IUPAC name is N-(2-bromoethyl)-3-methyl-N-pentan-3-ylpiperidine-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-3-methyl-N-pentan-3-ylpiperidine-1-sulfonamide
PubChem CID80675030
Molecular FormulaC13H27BrN2O2S
Molecular Weight355.34 g/mol
Exact Mass354.10
IUPAC NameN-(2-bromoethyl)-3-methyl-N-pentan-3-ylpiperidine-1-sulfonamide
SMILESCCC(CC)N(CCBr)S(=O)(=O)N1CCCC(C)C1
InChIInChI=1S/C13H27BrN2O2S/c1-4-13(5-2)16(10-8-14)19(17,18)15-9-6-7-12(3)11-15/h12-13H,4-11H2,1-3H3
InChIKeyOJVVMDQJHLUZGE-UHFFFAOYSA-N
XLogP2.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromopropan-2-yl)-N,3-dimethylpiperidine-1-sulfonamide
CID 104556348
N-(cyclopropylmethyl)-3-methyl-N-propylpiperidine-1-sulfonamide
CID 78848929
N-(3-amino-4-methylpentyl)-N,3-dimethylpiperidine-1-sulfonamide
CID 115317600
N-butyl-N-(2-hydroxyethyl)-3-methylpiperidine-1-sulfonamide
CID 61448219
N-(3-aminopropyl)-N-ethyl-3-methylpiperidine-1-sulfonamide
CID 43136910
N-(azetidin-3-yl)-3-methyl-N-propylpiperidine-1-sulfonamide
CID 66214864
N-(5-bromopentan-2-yl)-3-methylpiperidine-1-sulfonamide
CID 114294928
N-(2-bromoethyl)-N-pentan-3-ylmethanesulfonamide
CID 80674149
methyl 2-[(3-methylpiperidin-1-yl)sulfonyl-propylamino]acetate
CID 54942106
2-methyl-3-[methyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide
CID 54991822
N-(2-cyanopropyl)-N-ethyl-3-methylpiperidine-1-sulfonamide
CID 54983626
N-(1-bromo-2-methylbutan-2-yl)-3-methylpiperidine-1-sulfonamide
CID 114293836

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-3-methyl-N-pentan-3-ylpiperidine-1-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-3-methyl-N-pentan-3-ylpiperidine-1-sulfonamide (CID 80675030) is N-(2-bromoethyl)-3-methyl-N-pentan-3-ylpiperidine-1-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-3-methyl-N-pentan-3-ylpiperidine-1-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-3-methyl-N-pentan-3-ylpiperidine-1-sulfonamide is CCC(CC)N(CCBr)S(=O)(=O)N1CCCC(C)C1.
What is the InChIKey of N-(2-bromoethyl)-3-methyl-N-pentan-3-ylpiperidine-1-sulfonamide?
The InChIKey is OJVVMDQJHLUZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27BrN2O2S/c1-4-13(5-2)16(10-8-14)19(17,18)15-9-6-7-12(3)11-15/h12-13H,4-11H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-3-methyl-N-pentan-3-ylpiperidine-1-sulfonamide?
N-(2-bromoethyl)-3-methyl-N-pentan-3-ylpiperidine-1-sulfonamide has a molecular weight of 355.34 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3-methyl-N-pentan-3-ylpiperidine-1-sulfonamide is sourced from PubChem (CID 80675030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).