N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide

C12H12BrClN2O2S2 — CID 11292384

IUPACN-[4-(2-bromoethyl)-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCBr)cs1
InChIInChI=1S/C12H12BrClN2O2S2/c1-8-10(14)3-2-4-11(8)20(17,18)16-12-15-9(5-6-13)7-19-12/h2-4,7H,5-6H2,1H3,(H,15,16)
InChIKeyDIVHULOBFPKRPY-UHFFFAOYSA-N
MW395.73 g/mol
LogP3.84
Rot. Bonds5

About N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide

N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide (PubChem CID 11292384) has the molecular formula C12H12BrClN2O2S2 and a molecular weight of 395.73 g/mol. Its IUPAC name is N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-bromoethyl)-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide
PubChem CID11292384
Molecular FormulaC12H12BrClN2O2S2
Molecular Weight395.73 g/mol
Exact Mass393.92
IUPAC NameN-[4-(2-bromoethyl)-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCBr)cs1
InChIInChI=1S/C12H12BrClN2O2S2/c1-8-10(14)3-2-4-11(8)20(17,18)16-12-15-9(5-6-13)7-19-12/h2-4,7H,5-6H2,1H3,(H,15,16)
InChIKeyDIVHULOBFPKRPY-UHFFFAOYSA-N
XLogP3.84
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.73
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-methyl-N-[4-[2-(methylamino)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide
CID 87546782
3-chloro-N-[4-(2-methoxyethyl)-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
CID 87546416
3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]propyl methanesulfonate
CID 87546687
3-chloro-N-[4-[3-(2-hydroxyethylamino)propyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
CID 87546948
3-chloro-N-[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
CID 87757253
sodium;3-chloro-2-methyl-N-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide;hydride
CID 162109566
2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-N-methoxy-N-methylacetamide
CID 87545717
2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-N-methyl-N-propan-2-ylacetamide
CID 10111686
3-chloro-2-methyl-N-[4-[(4-methyloxan-4-yl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide
CID 11560410
N-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]ethyl]-1-methylimidazole-4-sulfonamide
CID 87546885
3-chloro-2-methyl-N-[4-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,3-thiazol-2-yl]benzenesulfonamide;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 159114145
3-chloro-N-[4-(2-cyclopentyl-2-hydroxyethyl)-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
CID 11689878

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide?
The IUPAC name of N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide (CID 11292384) is N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCBr)cs1.
What is the InChIKey of N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide?
The InChIKey is DIVHULOBFPKRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O2S2/c1-8-10(14)3-2-4-11(8)20(17,18)16-12-15-9(5-6-13)7-19-12/h2-4,7H,5-6H2,1H3,(H,15,16).
What are the key properties of N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide?
N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide has a molecular weight of 395.73 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide is sourced from PubChem (CID 11292384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).