5-bromo-2-methoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

C10H7BrF3N3O3S2 — CID 56684296

IUPAC5-bromo-2-methoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H7BrF3N3O3S2/c1-20-6-3-2-5(11)4-7(6)22(18,19)17-9-16-15-8(21-9)10(12,13)14/h2-4H,1H3,(H,16,17)
InChIKeyQKFLMQJHTYWHCF-UHFFFAOYSA-N
MW418.22 g/mol
LogP3.13
Rot. Bonds4

About 5-bromo-2-methoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

5-bromo-2-methoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 56684296) has the molecular formula C10H7BrF3N3O3S2 and a molecular weight of 418.22 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID56684296
Molecular FormulaC10H7BrF3N3O3S2
Molecular Weight418.22 g/mol
Exact Mass416.91
IUPAC Name5-bromo-2-methoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H7BrF3N3O3S2/c1-20-6-3-2-5(11)4-7(6)22(18,19)17-9-16-15-8(21-9)10(12,13)14/h2-4H,1H3,(H,16,17)
InChIKeyQKFLMQJHTYWHCF-UHFFFAOYSA-N
XLogP3.13
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.22
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 2744632
US10370333, Example V-20
CID 56684245
4-methoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 3151633
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2,5-dimethoxybenzenesulfonamide
CID 89768970
2-[(5-Bromo-2-methoxyphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 148691018
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethoxy)benzene-1-sulfonamide
CID 14772276
2-(trifluoromethoxy)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 71858217
3-Fluoro-4-methoxy-N-(5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 177848269
5-bromo-2-methoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 16119704
5-bromo-2-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 35142015
2-[(5-Bromo-2-methoxyphenyl)sulfonylmethyl]-5-methyl-1,3,4-thiadiazole
CID 161329777
5-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenesulfonamide
CID 24283439

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-methoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 56684296) is 5-bromo-2-methoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is COc1ccc(Br)cc1S(=O)(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 5-bromo-2-methoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is QKFLMQJHTYWHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3N3O3S2/c1-20-6-3-2-5(11)4-7(6)22(18,19)17-9-16-15-8(21-9)10(12,13)14/h2-4H,1H3,(H,16,17).
What are the key properties of 5-bromo-2-methoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
5-bromo-2-methoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 418.22 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 56684296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).