N-(1-benzothiophen-2-yl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide

C18H14F3N3O4S3 — CID 66907965

IUPACN-(1-benzothiophen-2-yl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESO=S1N=C(c2ccccc2S(=O)(=O)N(CCC(F)(F)F)c2cc3ccccc3s2)NO1
InChIInChI=1S/C18H14F3N3O4S3/c19-18(20,21)9-10-24(16-11-12-5-1-3-7-14(12)29-16)31(26,27)15-8-4-2-6-13(15)17-22-28-30(25)23-17/h1-8,11H,9-10H2,(H,22,23)
InChIKeyRQRMNUVCWRKURJ-UHFFFAOYSA-N
MW489.52 g/mol
LogP3.91
Rot. Bonds6

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

N-(1-benzothiophen-2-yl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide (PubChem CID 66907965) has the molecular formula C18H14F3N3O4S3 and a molecular weight of 489.52 g/mol. Its IUPAC name is N-(1-benzothiophen-2-yl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-benzothiophen-2-yl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
PubChem CID66907965
Molecular FormulaC18H14F3N3O4S3
Molecular Weight489.52 g/mol
Exact Mass489.01
IUPAC NameN-(1-benzothiophen-2-yl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESO=S1N=C(c2ccccc2S(=O)(=O)N(CCC(F)(F)F)c2cc3ccccc3s2)NO1
InChIInChI=1S/C18H14F3N3O4S3/c19-18(20,21)9-10-24(16-11-12-5-1-3-7-14(12)29-16)31(26,27)15-8-4-2-6-13(15)17-22-28-30(25)23-17/h1-8,11H,9-10H2,(H,22,23)
InChIKeyRQRMNUVCWRKURJ-UHFFFAOYSA-N
XLogP3.91
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-2-yl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The IUPAC name of N-(1-benzothiophen-2-yl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide (CID 66907965) is N-(1-benzothiophen-2-yl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide.
What is the SMILES notation for N-(1-benzothiophen-2-yl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The canonical SMILES for N-(1-benzothiophen-2-yl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide is O=S1N=C(c2ccccc2S(=O)(=O)N(CCC(F)(F)F)c2cc3ccccc3s2)NO1.
What is the InChIKey of N-(1-benzothiophen-2-yl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The InChIKey is RQRMNUVCWRKURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4S3/c19-18(20,21)9-10-24(16-11-12-5-1-3-7-14(12)29-16)31(26,27)15-8-4-2-6-13(15)17-22-28-30(25)23-17/h1-8,11H,9-10H2,(H,22,23).
What are the key properties of N-(1-benzothiophen-2-yl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
N-(1-benzothiophen-2-yl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide has a molecular weight of 489.52 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-2-yl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide is sourced from PubChem (CID 66907965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).