N-(3-methyl-1-benzothiophen-2-yl)-2-oxo-N-(4,4,4-trifluorobutyl)-3H-1,3-benzoxazole-6-sulfonamide

C20H17F3N2O4S2 — CID 66907971

IUPACN-(3-methyl-1-benzothiophen-2-yl)-2-oxo-N-(4,4,4-trifluorobutyl)-3H-1,3-benzoxazole-6-sulfonamide
SMILESCc1c(N(CCCC(F)(F)F)S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)sc2ccccc12
InChIInChI=1S/C20H17F3N2O4S2/c1-12-14-5-2-3-6-17(14)30-18(12)25(10-4-9-20(21,22)23)31(27,28)13-7-8-15-16(11-13)29-19(26)24-15/h2-3,5-8,11H,4,9-10H2,1H3,(H,24,26)
InChIKeyZFQJKLMSLDFAEE-UHFFFAOYSA-N
MW470.49 g/mol
LogP5.18
Rot. Bonds6

About N-(3-methyl-1-benzothiophen-2-yl)-2-oxo-N-(4,4,4-trifluorobutyl)-3H-1,3-benzoxazole-6-sulfonamide

N-(3-methyl-1-benzothiophen-2-yl)-2-oxo-N-(4,4,4-trifluorobutyl)-3H-1,3-benzoxazole-6-sulfonamide (PubChem CID 66907971) has the molecular formula C20H17F3N2O4S2 and a molecular weight of 470.49 g/mol. Its IUPAC name is N-(3-methyl-1-benzothiophen-2-yl)-2-oxo-N-(4,4,4-trifluorobutyl)-3H-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-(3-methyl-1-benzothiophen-2-yl)-2-oxo-N-(4,4,4-trifluorobutyl)-3H-1,3-benzoxazole-6-sulfonamide
PubChem CID66907971
Molecular FormulaC20H17F3N2O4S2
Molecular Weight470.49 g/mol
Exact Mass470.06
IUPAC NameN-(3-methyl-1-benzothiophen-2-yl)-2-oxo-N-(4,4,4-trifluorobutyl)-3H-1,3-benzoxazole-6-sulfonamide
SMILESCc1c(N(CCCC(F)(F)F)S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)sc2ccccc12
InChIInChI=1S/C20H17F3N2O4S2/c1-12-14-5-2-3-6-17(14)30-18(12)25(10-4-9-20(21,22)23)31(27,28)13-7-8-15-16(11-13)29-19(26)24-15/h2-3,5-8,11H,4,9-10H2,1H3,(H,24,26)
InChIKeyZFQJKLMSLDFAEE-UHFFFAOYSA-N
XLogP5.18
TPSA83.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-methyl-1-benzothiophen-2-yl)-(4,4,4-trifluorobutyl)sulfamoyl]benzoic acid
CID 66907374
N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 77215408
3,4-difluoro-N-(2-fluoroethyl)-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 87199064
4-amino-3-bromo-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 66907092
4-amino-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 66907339
N-benzyl-3,4-difluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 90338808
N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(tetrazolidin-5-yl)benzenesulfonamide
CID 76641653
N-methyl-2-oxo-N-(pyridin-4-ylmethyl)-3H-1,3-benzoxazole-6-sulfonamide
CID 110724834
N-(2-hydroxy-2-thiophen-2-ylethyl)-N-methyl-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110663726
3-[benzyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]propanoic acid
CID 45328014
4-[2-cyclopropylethyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 66907681
N-[2-(4-methoxyphenyl)ethyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110288023

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-2-oxo-N-(4,4,4-trifluorobutyl)-3H-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-2-oxo-N-(4,4,4-trifluorobutyl)-3H-1,3-benzoxazole-6-sulfonamide (CID 66907971) is N-(3-methyl-1-benzothiophen-2-yl)-2-oxo-N-(4,4,4-trifluorobutyl)-3H-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-(3-methyl-1-benzothiophen-2-yl)-2-oxo-N-(4,4,4-trifluorobutyl)-3H-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-(3-methyl-1-benzothiophen-2-yl)-2-oxo-N-(4,4,4-trifluorobutyl)-3H-1,3-benzoxazole-6-sulfonamide is Cc1c(N(CCCC(F)(F)F)S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)sc2ccccc12.
What is the InChIKey of N-(3-methyl-1-benzothiophen-2-yl)-2-oxo-N-(4,4,4-trifluorobutyl)-3H-1,3-benzoxazole-6-sulfonamide?
The InChIKey is ZFQJKLMSLDFAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4S2/c1-12-14-5-2-3-6-17(14)30-18(12)25(10-4-9-20(21,22)23)31(27,28)13-7-8-15-16(11-13)29-19(26)24-15/h2-3,5-8,11H,4,9-10H2,1H3,(H,24,26).
What are the key properties of N-(3-methyl-1-benzothiophen-2-yl)-2-oxo-N-(4,4,4-trifluorobutyl)-3H-1,3-benzoxazole-6-sulfonamide?
N-(3-methyl-1-benzothiophen-2-yl)-2-oxo-N-(4,4,4-trifluorobutyl)-3H-1,3-benzoxazole-6-sulfonamide has a molecular weight of 470.49 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-benzothiophen-2-yl)-2-oxo-N-(4,4,4-trifluorobutyl)-3H-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 66907971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).