N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide

C20H18F3N3O4S2 — CID 77215408

IUPACN-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCc1c(N(CCC(F)(F)F)S(=O)(=O)c2ccc(C3NOC(=O)N3)cc2)sc2ccccc12
InChIInChI=1S/C20H18F3N3O4S2/c1-12-15-4-2-3-5-16(15)31-18(12)26(11-10-20(21,22)23)32(28,29)14-8-6-13(7-9-14)17-24-19(27)30-25-17/h2-9,17,25H,10-11H2,1H3,(H,24,27)
InChIKeyUEESWRXZZXFION-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.60
Rot. Bonds6

About N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide

N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide (PubChem CID 77215408) has the molecular formula C20H18F3N3O4S2 and a molecular weight of 485.51 g/mol. Its IUPAC name is N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
PubChem CID77215408
Molecular FormulaC20H18F3N3O4S2
Molecular Weight485.51 g/mol
Exact Mass485.07
IUPAC NameN-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCc1c(N(CCC(F)(F)F)S(=O)(=O)c2ccc(C3NOC(=O)N3)cc2)sc2ccccc12
InChIInChI=1S/C20H18F3N3O4S2/c1-12-15-4-2-3-5-16(15)31-18(12)26(11-10-20(21,22)23)32(28,29)14-8-6-13(7-9-14)17-24-19(27)30-25-17/h2-9,17,25H,10-11H2,1H3,(H,24,27)
InChIKeyUEESWRXZZXFION-UHFFFAOYSA-N
XLogP4.60
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(5-oxo-1,2,4-oxadiazolidin-3-yl)benzenesulfonamide
CID 77215425
4-[(3-methyl-1-benzothiophen-2-yl)-(4,4,4-trifluorobutyl)sulfamoyl]benzoic acid
CID 66907374
4-amino-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 66907339
N-(3-methyl-1-benzothiophen-2-yl)-2-oxo-N-(4,4,4-trifluorobutyl)-3H-1,3-benzoxazole-6-sulfonamide
CID 66907971
N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(tetrazolidin-5-yl)benzenesulfonamide
CID 76641653
4-amino-3-bromo-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 66907092
2,2,2-trifluoro-N-(3-methyl-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)ethanesulfonamide
CID 87199073
4-[2-cyclopropylethyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 66907681
3,4-difluoro-N-(2-fluoroethyl)-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 87199064
N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-4-thiomorpholin-4-ylbenzenesulfonamide
CID 66906783
N-(2-cyclopropylethyl)-1,1,1-trifluoro-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide
CID 66907230
4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66906969

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide (CID 77215408) is N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide.
What is the SMILES notation for N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The canonical SMILES for N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide is Cc1c(N(CCC(F)(F)F)S(=O)(=O)c2ccc(C3NOC(=O)N3)cc2)sc2ccccc12.
What is the InChIKey of N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The InChIKey is UEESWRXZZXFION-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4S2/c1-12-15-4-2-3-5-16(15)31-18(12)26(11-10-20(21,22)23)32(28,29)14-8-6-13(7-9-14)17-24-19(27)30-25-17/h2-9,17,25H,10-11H2,1H3,(H,24,27).
What are the key properties of N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide has a molecular weight of 485.51 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide is sourced from PubChem (CID 77215408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).