N-[(4-bromophenyl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide

C13H13BrN4O2S2 — CID 53151899

IUPACN-[(4-bromophenyl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
SMILESCc1nn2c(S(=O)(=O)NCc3ccc(Br)cc3)c(C)nc2s1
InChIInChI=1S/C13H13BrN4O2S2/c1-8-12(18-13(16-8)21-9(2)17-18)22(19,20)15-7-10-3-5-11(14)6-4-10/h3-6,15H,7H2,1-2H3
InChIKeyZGBNTBDUJYLCSB-UHFFFAOYSA-N
MW401.31 g/mol
LogP2.65
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide

N-[(4-bromophenyl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide (PubChem CID 53151899) has the molecular formula C13H13BrN4O2S2 and a molecular weight of 401.31 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
PubChem CID53151899
Molecular FormulaC13H13BrN4O2S2
Molecular Weight401.31 g/mol
Exact Mass399.97
IUPAC NameN-[(4-bromophenyl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
SMILESCc1nn2c(S(=O)(=O)NCc3ccc(Br)cc3)c(C)nc2s1
InChIInChI=1S/C13H13BrN4O2S2/c1-8-12(18-13(16-8)21-9(2)17-18)22(19,20)15-7-10-3-5-11(14)6-4-10/h3-6,15H,7H2,1-2H3
InChIKeyZGBNTBDUJYLCSB-UHFFFAOYSA-N
XLogP2.65
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethylphenyl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
CID 53151867
N-[(4-ethoxyphenyl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
CID 53151894
N-[(3,4-dimethylphenyl)methyl]-2-methyl-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
CID 53152153
N-[(3,5-difluorophenyl)methyl]-2-ethyl-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
CID 53151972
N-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methyl]-4-propylbenzenesulfonamide
CID 53163253
N-(4-methoxyphenyl)-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
CID 53151763
2-ethyl-N-(furan-2-ylmethyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
CID 53151925
N-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methyl]-4-methoxybenzenesulfonamide
CID 53163237
N-cycloheptyl-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
CID 53151772
N-[(4-bromophenyl)methyl]-2-methylbenzenesulfonamide
CID 46203552
N-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 53163241
N-[(4-bromophenyl)methyl]-4-methylbenzenesulfonamide
CID 3370668

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide (CID 53151899) is N-[(4-bromophenyl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide is Cc1nn2c(S(=O)(=O)NCc3ccc(Br)cc3)c(C)nc2s1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide?
The InChIKey is ZGBNTBDUJYLCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2S2/c1-8-12(18-13(16-8)21-9(2)17-18)22(19,20)15-7-10-3-5-11(14)6-4-10/h3-6,15H,7H2,1-2H3.
What are the key properties of N-[(4-bromophenyl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide?
N-[(4-bromophenyl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide has a molecular weight of 401.31 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide is sourced from PubChem (CID 53151899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).