N-(2-bromoethyl)-3,5-dimethyl-N-pentan-3-yl-1,2-oxazole-4-sulfonamide

C12H21BrN2O3S — CID 80673823

IUPACN-(2-bromoethyl)-3,5-dimethyl-N-pentan-3-yl-1,2-oxazole-4-sulfonamide
SMILESCCC(CC)N(CCBr)S(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C12H21BrN2O3S/c1-5-11(6-2)15(8-7-13)19(16,17)12-9(3)14-18-10(12)4/h11H,5-8H2,1-4H3
InChIKeyCNXBNQWEHGYQSS-UHFFFAOYSA-N
MW353.28 g/mol
LogP2.87
Rot. Bonds7

About N-(2-bromoethyl)-3,5-dimethyl-N-pentan-3-yl-1,2-oxazole-4-sulfonamide

N-(2-bromoethyl)-3,5-dimethyl-N-pentan-3-yl-1,2-oxazole-4-sulfonamide (PubChem CID 80673823) has the molecular formula C12H21BrN2O3S and a molecular weight of 353.28 g/mol. Its IUPAC name is N-(2-bromoethyl)-3,5-dimethyl-N-pentan-3-yl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-3,5-dimethyl-N-pentan-3-yl-1,2-oxazole-4-sulfonamide
PubChem CID80673823
Molecular FormulaC12H21BrN2O3S
Molecular Weight353.28 g/mol
Exact Mass352.05
IUPAC NameN-(2-bromoethyl)-3,5-dimethyl-N-pentan-3-yl-1,2-oxazole-4-sulfonamide
SMILESCCC(CC)N(CCBr)S(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C12H21BrN2O3S/c1-5-11(6-2)15(8-7-13)19(16,17)12-9(3)14-18-10(12)4/h11H,5-8H2,1-4H3
InChIKeyCNXBNQWEHGYQSS-UHFFFAOYSA-N
XLogP2.87
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-3,5-dimethyl-N-propan-2-yl-1,2-oxazole-4-sulfonamide
CID 28708029
N-(2-chloroethyl)-3,5-dimethyl-N-propan-2-yl-1,2-oxazole-4-sulfonamide
CID 63397028
N-(1-bromopropan-2-yl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 104556356
N-[2-(diethylamino)ethyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 3801195
propane;N,N,3,5-tetramethyl-1,2-oxazole-4-sulfonamide
CID 170621891
N-ethyl-N-(2-hydroxyethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 39350742
N-[2-(ethylsulfonylamino)ethyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 110636148
N-[(4-bromothiophen-2-yl)methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 47318835
N,N-ditert-butyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 58624073
N-(2-bromoethyl)-5-ethyl-N-pentan-3-ylthiophene-2-sulfonamide
CID 80675259
N-(2-aminoethyl)-3,5-dimethyl-N-pentan-3-yl-1H-pyrazole-4-sulfonamide
CID 63767372
N-(2-cyanopropyl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 47204629

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-3,5-dimethyl-N-pentan-3-yl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-3,5-dimethyl-N-pentan-3-yl-1,2-oxazole-4-sulfonamide (CID 80673823) is N-(2-bromoethyl)-3,5-dimethyl-N-pentan-3-yl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-3,5-dimethyl-N-pentan-3-yl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-3,5-dimethyl-N-pentan-3-yl-1,2-oxazole-4-sulfonamide is CCC(CC)N(CCBr)S(=O)(=O)c1c(C)noc1C.
What is the InChIKey of N-(2-bromoethyl)-3,5-dimethyl-N-pentan-3-yl-1,2-oxazole-4-sulfonamide?
The InChIKey is CNXBNQWEHGYQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O3S/c1-5-11(6-2)15(8-7-13)19(16,17)12-9(3)14-18-10(12)4/h11H,5-8H2,1-4H3.
What are the key properties of N-(2-bromoethyl)-3,5-dimethyl-N-pentan-3-yl-1,2-oxazole-4-sulfonamide?
N-(2-bromoethyl)-3,5-dimethyl-N-pentan-3-yl-1,2-oxazole-4-sulfonamide has a molecular weight of 353.28 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3,5-dimethyl-N-pentan-3-yl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 80673823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).