5-[(4-amino-3-bromo-5-fluorophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

C8H7BrFN5O4S3 — CID 11026415

IUPAC5-[(4-amino-3-bromo-5-fluorophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESNc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br
InChIInChI=1S/C8H7BrFN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)
InChIKeyKHBWKBINDOFBGN-UHFFFAOYSA-N
MW432.28 g/mol
LogP0.47
Rot. Bonds4

About 5-[(4-amino-3-bromo-5-fluorophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

5-[(4-amino-3-bromo-5-fluorophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 11026415) has the molecular formula C8H7BrFN5O4S3 and a molecular weight of 432.28 g/mol. Its IUPAC name is 5-[(4-amino-3-bromo-5-fluorophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[(4-amino-3-bromo-5-fluorophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID11026415
Molecular FormulaC8H7BrFN5O4S3
Molecular Weight432.28 g/mol
Exact Mass430.88
IUPAC Name5-[(4-amino-3-bromo-5-fluorophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESNc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br
InChIInChI=1S/C8H7BrFN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)
InChIKeyKHBWKBINDOFBGN-UHFFFAOYSA-N
XLogP0.47
TPSA158.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.28
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Amino-3-fluorobenzenesulfonamido)-1,3,4-thiadiazole-2-sulfonamide
CID 10937101
5-(4-Amino-3,5-dibromobenzenesulfonamido)-1,3,4-thiadiazole-2-sulfonamide
CID 10962037
5-{[(4-Amino-3-fluoro-5-iodophenyl)sulfonyl]amino}-1,3,4-thiadiazole-2-sulfonamide
CID 10983658
5-{[(4-Amino-3-bromo-5-iodophenyl)sulfonyl]amino}-1,3,4-thiadiazole-2-sulfonamide
CID 10995136
5-(4-Amino-3-bromobenzenesulfonamido)-1,3,4-thiadiazole-2-sulfonamide
CID 11015176
5-{[(4-Amino-3-bromo-5-chlorophenyl)sulfonyl]amino}-1,3,4-thiadiazole-2-sulfonamide
CID 11733056
5-amino-N-(2-bromo-4,6-difluorophenyl)-1,3,4-thiadiazole-2-sulfonamide
CID 104171291
5-amino-N-(4-bromo-2,6-difluorophenyl)-1,3,4-thiadiazole-2-sulfonamide
CID 104171782
5-amino-N-(2-bromo-5-fluorophenyl)-1,3,4-thiadiazole-2-sulfonamide
CID 107626852
5-amino-N-(2-bromo-4-fluorophenyl)-1,3,4-thiadiazole-2-sulfonamide
CID 113383130
5-amino-3-bromo-2-fluoro-N-(thiatriazol-5-yl)benzenesulfonamide
CID 113650210
5-amino-N-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazole-2-sulfonamide
CID 113979807

Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-3-bromo-5-fluorophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[(4-amino-3-bromo-5-fluorophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (CID 11026415) is 5-[(4-amino-3-bromo-5-fluorophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[(4-amino-3-bromo-5-fluorophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[(4-amino-3-bromo-5-fluorophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br.
What is the InChIKey of 5-[(4-amino-3-bromo-5-fluorophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is KHBWKBINDOFBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17).
What are the key properties of 5-[(4-amino-3-bromo-5-fluorophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
5-[(4-amino-3-bromo-5-fluorophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 432.28 g/mol, XLogP of 0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-3-bromo-5-fluorophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 11026415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).