N-[4-[5-[(4-bromo-2,5-difluorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide

C16H11BrF2N4O3S2 — CID 22027893

IUPACN-[4-[5-[(4-bromo-2,5-difluorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nnc(NS(=O)(=O)c3cc(F)c(Br)cc3F)s2)cc1
InChIInChI=1S/C16H11BrF2N4O3S2/c1-8(24)20-10-4-2-9(3-5-10)15-21-22-16(27-15)23-28(25,26)14-7-12(18)11(17)6-13(14)19/h2-7H,1H3,(H,20,24)(H,22,23)
InChIKeyNQXKPANCJFNQKD-UHFFFAOYSA-N
MW489.32 g/mol
LogP4.01
Rot. Bonds5

About N-[4-[5-[(4-bromo-2,5-difluorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide

N-[4-[5-[(4-bromo-2,5-difluorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide (PubChem CID 22027893) has the molecular formula C16H11BrF2N4O3S2 and a molecular weight of 489.32 g/mol. Its IUPAC name is N-[4-[5-[(4-bromo-2,5-difluorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-[(4-bromo-2,5-difluorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide
PubChem CID22027893
Molecular FormulaC16H11BrF2N4O3S2
Molecular Weight489.32 g/mol
Exact Mass487.94
IUPAC NameN-[4-[5-[(4-bromo-2,5-difluorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nnc(NS(=O)(=O)c3cc(F)c(Br)cc3F)s2)cc1
InChIInChI=1S/C16H11BrF2N4O3S2/c1-8(24)20-10-4-2-9(3-5-10)15-21-22-16(27-15)23-28(25,26)14-7-12(18)11(17)6-13(14)19/h2-7H,1H3,(H,20,24)(H,22,23)
InChIKeyNQXKPANCJFNQKD-UHFFFAOYSA-N
XLogP4.01
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[5-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide
CID 174469735
4-bromo-2,5-difluoro-N-(4-methylphenyl)benzenesulfonamide
CID 2809184
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-bromo-2,5-difluorobenzenesulfonamide
CID 11200726
2,5-dimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 100714242
N-[5-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfamoyl]-2-methylsulfanylphenyl]acetamide
CID 100693356
2,4,6-trichloro-N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;N-[4-[5-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide
CID 157134911
N-[4-[2-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3-thiazol-4-yl]phenyl]acetamide
CID 174460965
N-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)sulfamoyl]phenyl]acetamide
CID 25041063
N-[4-[(4-bromo-3-fluoroanilino)methyl]phenyl]acetamide
CID 65435679
5-fluoro-2-methoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 100771142
N-[5-[(2,4-difluorophenyl)sulfonylamino]-2-fluorophenyl]acetamide
CID 134017686
5-amino-4-bromo-N-(4-ethylphenyl)-2-fluorobenzenesulfonamide
CID 116529396

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(4-bromo-2,5-difluorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide?
The IUPAC name of N-[4-[5-[(4-bromo-2,5-difluorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide (CID 22027893) is N-[4-[5-[(4-bromo-2,5-difluorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[5-[(4-bromo-2,5-difluorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[5-[(4-bromo-2,5-difluorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2nnc(NS(=O)(=O)c3cc(F)c(Br)cc3F)s2)cc1.
What is the InChIKey of N-[4-[5-[(4-bromo-2,5-difluorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide?
The InChIKey is NQXKPANCJFNQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF2N4O3S2/c1-8(24)20-10-4-2-9(3-5-10)15-21-22-16(27-15)23-28(25,26)14-7-12(18)11(17)6-13(14)19/h2-7H,1H3,(H,20,24)(H,22,23).
What are the key properties of N-[4-[5-[(4-bromo-2,5-difluorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide?
N-[4-[5-[(4-bromo-2,5-difluorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide has a molecular weight of 489.32 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(4-bromo-2,5-difluorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 22027893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).