N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)-2,4-difluorobenzenesulfonamide

C22H24F2N2O4S2 — CID 3805792

IUPACN-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)-2,4-difluorobenzenesulfonamide
SMILESCC1C(=O)OC2C1CCC1(C)Cc3sc(NS(=O)(=O)c4ccc(F)cc4F)nc3C(C)C21
InChIInChI=1S/C22H24F2N2O4S2/c1-10-13-6-7-22(3)9-15-18(11(2)17(22)19(13)30-20(10)27)25-21(31-15)26-32(28,29)16-5-4-12(23)8-14(16)24/h4-5,8,10-11,13,17,19H,6-7,9H2,1-3H3,(H,25,26)
InChIKeyNRNYUIOZCFPOCO-UHFFFAOYSA-N
MW482.57 g/mol
LogP4.48
Rot. Bonds3

About N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)-2,4-difluorobenzenesulfonamide

N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)-2,4-difluorobenzenesulfonamide (PubChem CID 3805792) has the molecular formula C22H24F2N2O4S2 and a molecular weight of 482.57 g/mol. Its IUPAC name is N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)-2,4-difluorobenzenesulfonamide
PubChem CID3805792
Molecular FormulaC22H24F2N2O4S2
Molecular Weight482.57 g/mol
Exact Mass482.11
IUPAC NameN-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)-2,4-difluorobenzenesulfonamide
SMILESCC1C(=O)OC2C1CCC1(C)Cc3sc(NS(=O)(=O)c4ccc(F)cc4F)nc3C(C)C21
InChIInChI=1S/C22H24F2N2O4S2/c1-10-13-6-7-22(3)9-15-18(11(2)17(22)19(13)30-20(10)27)25-21(31-15)26-32(28,29)16-5-4-12(23)8-14(16)24/h4-5,8,10-11,13,17,19H,6-7,9H2,1-3H3,(H,25,26)
InChIKeyNRNYUIOZCFPOCO-UHFFFAOYSA-N
XLogP4.48
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)-2,4-difluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)-2,4-difluorobenzenesulfonamide (CID 3805792) is N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)-2,4-difluorobenzenesulfonamide is CC1C(=O)OC2C1CCC1(C)Cc3sc(NS(=O)(=O)c4ccc(F)cc4F)nc3C(C)C21.
What is the InChIKey of N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)-2,4-difluorobenzenesulfonamide?
The InChIKey is NRNYUIOZCFPOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O4S2/c1-10-13-6-7-22(3)9-15-18(11(2)17(22)19(13)30-20(10)27)25-21(31-15)26-32(28,29)16-5-4-12(23)8-14(16)24/h4-5,8,10-11,13,17,19H,6-7,9H2,1-3H3,(H,25,26).
What are the key properties of N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)-2,4-difluorobenzenesulfonamide?
N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)-2,4-difluorobenzenesulfonamide has a molecular weight of 482.57 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 3805792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).