N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-methyl-1,3-thiazole-5-sulfonamide

C8H11BrF2N2O2S2 — CID 107492795

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)N(CCBr)CC(F)F)s1
InChIInChI=1S/C8H11BrF2N2O2S2/c1-6-12-4-8(16-6)17(14,15)13(3-2-9)5-7(10)11/h4,7H,2-3,5H2,1H3
InChIKeyGRQDLFUMLJTXJD-UHFFFAOYSA-N
MW349.22 g/mol
LogP2.10
Rot. Bonds6

About N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-methyl-1,3-thiazole-5-sulfonamide

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-methyl-1,3-thiazole-5-sulfonamide (PubChem CID 107492795) has the molecular formula C8H11BrF2N2O2S2 and a molecular weight of 349.22 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-methyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-methyl-1,3-thiazole-5-sulfonamide
PubChem CID107492795
Molecular FormulaC8H11BrF2N2O2S2
Molecular Weight349.22 g/mol
Exact Mass347.94
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)N(CCBr)CC(F)F)s1
InChIInChI=1S/C8H11BrF2N2O2S2/c1-6-12-4-8(16-6)17(14,15)13(3-2-9)5-7(10)11/h4,7H,2-3,5H2,1H3
InChIKeyGRQDLFUMLJTXJD-UHFFFAOYSA-N
XLogP2.10
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-methyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-methyl-1,3-thiazole-5-sulfonamide (CID 107492795) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-methyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-methyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-methyl-1,3-thiazole-5-sulfonamide is Cc1ncc(S(=O)(=O)N(CCBr)CC(F)F)s1.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-methyl-1,3-thiazole-5-sulfonamide?
The InChIKey is GRQDLFUMLJTXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrF2N2O2S2/c1-6-12-4-8(16-6)17(14,15)13(3-2-9)5-7(10)11/h4,7H,2-3,5H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-methyl-1,3-thiazole-5-sulfonamide?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-methyl-1,3-thiazole-5-sulfonamide has a molecular weight of 349.22 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-methyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 107492795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).