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]-2,4-difluorobenzenesulfonamide

C22H24F2N2O4S2 — CID 11866254

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]-2,4-difluorobenzenesulfonamide
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NS(=O)(=O)c4ccc(F)cc4F)nc3[C@@H](C)[C@H]21
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)/t10-,11-,13-,17+,19-,22-/m0/s1
InChIKeyNRNYUIOZCFPOCO-AKEZFOIYSA-N
MW482.57 g/mol
LogP4.48
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]-2,4-difluorobenzenesulfonamide

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]-2,4-difluorobenzenesulfonamide (PubChem CID 11866254) has the molecular formula C22H24F2N2O4S2 and a molecular weight of 482.57 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]-2,4-difluorobenzenesulfonamide.

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]-2,4-difluorobenzenesulfonamide
PubChem CID11866254
Molecular FormulaC22H24F2N2O4S2
Molecular Weight482.57 g/mol
Exact Mass482.11
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]-2,4-difluorobenzenesulfonamide
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NS(=O)(=O)c4ccc(F)cc4F)nc3[C@@H](C)[C@H]21
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)/t10-,11-,13-,17+,19-,22-/m0/s1
InChIKeyNRNYUIOZCFPOCO-AKEZFOIYSA-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-[(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]-2,4-difluorobenzenesulfonamide with MolForge

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Related Compounds

1-(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)-3-(2,4-difluorophenyl)urea
CID 3684700
2,6-Difluoro-N-((3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-2,3,3a,4,5,5a,6,10,10a,10b-decahydrofuro[3',2':7,8]naphtho[2,3-d]thiazol-8-yl)benzamide
CID 26763244
(3S,3aS,5aS,10S,10aS,10bS)-8-(4-fluoroanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
CID 11866179
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
(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-(phenylsulfanylmethyl)-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
CID 11866382
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]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 11879784
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]-3-chloro-4-fluorobenzenesulfonamide
CID 25039499
(3S,3aS,5aS,10S,10aS,10bS)-8-(benzylamino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
CID 11866176
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]-1-phenylmethanesulfonamide
CID 25044485
(3S,3aS,5aS,10S,10aS,10bS)-8-anilino-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
CID 11866174
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-methoxybenzenesulfonamide
CID 11866240
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-methylbenzenesulfonamide
CID 11866248

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]-2,4-difluorobenzenesulfonamide?
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]-2,4-difluorobenzenesulfonamide (CID 11866254) 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]-2,4-difluorobenzenesulfonamide.
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]-2,4-difluorobenzenesulfonamide?
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]-2,4-difluorobenzenesulfonamide is C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NS(=O)(=O)c4ccc(F)cc4F)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]-2,4-difluorobenzenesulfonamide?
The InChIKey is NRNYUIOZCFPOCO-AKEZFOIYSA-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)/t10-,11-,13-,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]-2,4-difluorobenzenesulfonamide?
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]-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-[(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]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 11866254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).