5-amino-4-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenesulfonamide

C11H13BrN4O3S2 — CID 107641445

IUPAC5-amino-4-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2cc(N)c(Br)cc2OC)s1
InChIInChI=1S/C11H13BrN4O3S2/c1-3-10-14-15-11(20-10)16-21(17,18)9-5-7(13)6(12)4-8(9)19-2/h4-5H,3,13H2,1-2H3,(H,15,16)
InChIKeyVASPTQCQAARIKE-UHFFFAOYSA-N
MW393.29 g/mol
LogP2.25
Rot. Bonds5

About 5-amino-4-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenesulfonamide

5-amino-4-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenesulfonamide (PubChem CID 107641445) has the molecular formula C11H13BrN4O3S2 and a molecular weight of 393.29 g/mol. Its IUPAC name is 5-amino-4-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenesulfonamide
PubChem CID107641445
Molecular FormulaC11H13BrN4O3S2
Molecular Weight393.29 g/mol
Exact Mass391.96
IUPAC Name5-amino-4-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2cc(N)c(Br)cc2OC)s1
InChIInChI=1S/C11H13BrN4O3S2/c1-3-10-14-15-11(20-10)16-21(17,18)9-5-7(13)6(12)4-8(9)19-2/h4-5H,3,13H2,1-2H3,(H,15,16)
InChIKeyVASPTQCQAARIKE-UHFFFAOYSA-N
XLogP2.25
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,5-dimethylbenzenesulfonamide
CID 107641384
5-amino-4-bromo-2-methoxy-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 81413594
5-amino-4-bromo-N-ethyl-2-methoxybenzenesulfonamide
CID 81414565
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
CID 103865673
4-(aminomethyl)-2-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106089699
5-(aminomethyl)-2-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)furan-3-sulfonamide
CID 106089758
3-(aminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzenesulfonamide
CID 106089691
5-amino-4-bromo-2-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 81414481
5-amino-4-bromo-N-(1-ethylpyrazol-4-yl)-2-methoxybenzenesulfonamide
CID 81396831
5-amino-4-bromo-N-butan-2-yl-2-methoxybenzenesulfonamide
CID 81414235
5-amino-4-bromo-N-(5-bromopyrazin-2-yl)-2-methoxybenzenesulfonamide
CID 81397943
5-amino-4-bromo-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide
CID 103460098

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenesulfonamide (CID 107641445) is 5-amino-4-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenesulfonamide is CCc1nnc(NS(=O)(=O)c2cc(N)c(Br)cc2OC)s1.
What is the InChIKey of 5-amino-4-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenesulfonamide?
The InChIKey is VASPTQCQAARIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O3S2/c1-3-10-14-15-11(20-10)16-21(17,18)9-5-7(13)6(12)4-8(9)19-2/h4-5H,3,13H2,1-2H3,(H,15,16).
What are the key properties of 5-amino-4-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenesulfonamide?
5-amino-4-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenesulfonamide has a molecular weight of 393.29 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 107641445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).