N-[(3S,3aS,5aS,10S,10aS,10bS)-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]-4-fluorobenzenesulfonamide

C22H25FN2O4S2 — CID 11866238

IUPACN-[(3S,3aS,5aS,10S,10aS,10bS)-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]-4-fluorobenzenesulfonamide
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NS(=O)(=O)c4ccc(F)cc4)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C22H25FN2O4S2/c1-11-15-8-9-22(3)10-16-18(12(2)17(22)19(15)29-20(11)26)24-21(30-16)25-31(27,28)14-6-4-13(23)5-7-14/h4-7,11-12,15,17,19H,8-10H2,1-3H3,(H,24,25)/t11-,12-,15-,17+,19-,22-/m0/s1
InChIKeyFLYUYIZWTIHNMC-CXWDKBBJSA-N
MW464.58 g/mol
LogP4.34
Rot. Bonds3

About N-[(3S,3aS,5aS,10S,10aS,10bS)-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]-4-fluorobenzenesulfonamide

N-[(3S,3aS,5aS,10S,10aS,10bS)-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]-4-fluorobenzenesulfonamide (PubChem CID 11866238) has the molecular formula C22H25FN2O4S2 and a molecular weight of 464.58 g/mol. Its IUPAC name is N-[(3S,3aS,5aS,10S,10aS,10bS)-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]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,3aS,5aS,10S,10aS,10bS)-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]-4-fluorobenzenesulfonamide
PubChem CID11866238
Molecular FormulaC22H25FN2O4S2
Molecular Weight464.58 g/mol
Exact Mass464.12
IUPAC NameN-[(3S,3aS,5aS,10S,10aS,10bS)-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]-4-fluorobenzenesulfonamide
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NS(=O)(=O)c4ccc(F)cc4)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C22H25FN2O4S2/c1-11-15-8-9-22(3)10-16-18(12(2)17(22)19(15)29-20(11)26)24-21(30-16)25-31(27,28)14-6-4-13(23)5-7-14/h4-7,11-12,15,17,19H,8-10H2,1-3H3,(H,24,25)/t11-,12-,15-,17+,19-,22-/m0/s1
InChIKeyFLYUYIZWTIHNMC-CXWDKBBJSA-N
XLogP4.34
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3S,3aS,5aS,10S,10aS,10bS)-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]-4-fluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aS,5aS,10S,10aS,10bS)-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]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(3S,3aS,5aS,10S,10aS,10bS)-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]-4-fluorobenzenesulfonamide (CID 11866238) is N-[(3S,3aS,5aS,10S,10aS,10bS)-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]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(3S,3aS,5aS,10S,10aS,10bS)-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]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(3S,3aS,5aS,10S,10aS,10bS)-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]-4-fluorobenzenesulfonamide is C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NS(=O)(=O)c4ccc(F)cc4)nc3[C@@H](C)[C@H]21.
What is the InChIKey of N-[(3S,3aS,5aS,10S,10aS,10bS)-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]-4-fluorobenzenesulfonamide?
The InChIKey is FLYUYIZWTIHNMC-CXWDKBBJSA-N. The full InChI is InChI=1S/C22H25FN2O4S2/c1-11-15-8-9-22(3)10-16-18(12(2)17(22)19(15)29-20(11)26)24-21(30-16)25-31(27,28)14-6-4-13(23)5-7-14/h4-7,11-12,15,17,19H,8-10H2,1-3H3,(H,24,25)/t11-,12-,15-,17+,19-,22-/m0/s1.
What are the key properties of N-[(3S,3aS,5aS,10S,10aS,10bS)-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]-4-fluorobenzenesulfonamide?
N-[(3S,3aS,5aS,10S,10aS,10bS)-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]-4-fluorobenzenesulfonamide has a molecular weight of 464.58 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aS,5aS,10S,10aS,10bS)-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]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 11866238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).