N-(1-bromopropan-2-yl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide

C9H15BrN2O3S — CID 104556356

IUPACN-(1-bromopropan-2-yl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)N(C)C(C)CBr
InChIInChI=1S/C9H15BrN2O3S/c1-6(5-10)12(4)16(13,14)9-7(2)11-15-8(9)3/h6H,5H2,1-4H3
InChIKeyJSZYEVSZKPOFSM-UHFFFAOYSA-N
MW311.20 g/mol
LogP1.70
Rot. Bonds4

About N-(1-bromopropan-2-yl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide

N-(1-bromopropan-2-yl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 104556356) has the molecular formula C9H15BrN2O3S and a molecular weight of 311.20 g/mol. Its IUPAC name is N-(1-bromopropan-2-yl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-(1-bromopropan-2-yl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
PubChem CID104556356
Molecular FormulaC9H15BrN2O3S
Molecular Weight311.20 g/mol
Exact Mass310.00
IUPAC NameN-(1-bromopropan-2-yl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)N(C)C(C)CBr
InChIInChI=1S/C9H15BrN2O3S/c1-6(5-10)12(4)16(13,14)9-7(2)11-15-8(9)3/h6H,5H2,1-4H3
InChIKeyJSZYEVSZKPOFSM-UHFFFAOYSA-N
XLogP1.70
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 51.70
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

propane;N,N,3,5-tetramethyl-1,2-oxazole-4-sulfonamide
CID 170621891
N-(1-cyclopropylethyl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 134018149
N-(2-bromoethyl)-3,5-dimethyl-N-pentan-3-yl-1,2-oxazole-4-sulfonamide
CID 80673823
N-(2-aminoethyl)-3,5-dimethyl-N-propan-2-yl-1,2-oxazole-4-sulfonamide
CID 28708029
N-[2-(diethylamino)ethyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 3801195
N-[2-(ethylsulfonylamino)ethyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 110636148
N-(2-cyanopropyl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 47204629
N-(2-chloroethyl)-3,5-dimethyl-N-propan-2-yl-1,2-oxazole-4-sulfonamide
CID 63397028
N-[(4-bromothiophen-2-yl)methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 47318835
N-ethyl-N-(2-hydroxyethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 39350742
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]acetamide
CID 27687531
N,N-ditert-butyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 58624073

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopropan-2-yl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-(1-bromopropan-2-yl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide (CID 104556356) is N-(1-bromopropan-2-yl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-(1-bromopropan-2-yl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-(1-bromopropan-2-yl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)N(C)C(C)CBr.
What is the InChIKey of N-(1-bromopropan-2-yl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is JSZYEVSZKPOFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2O3S/c1-6(5-10)12(4)16(13,14)9-7(2)11-15-8(9)3/h6H,5H2,1-4H3.
What are the key properties of N-(1-bromopropan-2-yl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?
N-(1-bromopropan-2-yl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 311.20 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopropan-2-yl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 104556356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).