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]-2,5-dimethoxybenzenesulfonamide

C24H30N2O6S2 — CID 11866251

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]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@@H]4[C@H](OC(=O)[C@H]4C)[C@H]2[C@@H]3C)c1
InChIInChI=1S/C24H30N2O6S2/c1-12-15-8-9-24(3)11-17-20(13(2)19(24)21(15)32-22(12)27)25-23(33-17)26-34(28,29)18-10-14(30-4)6-7-16(18)31-5/h6-7,10,12-13,15,19,21H,8-9,11H2,1-5H3,(H,25,26)/t12-,13-,15-,19+,21-,24-/m0/s1
InChIKeyOMGAWZLQJTTZSE-GAWSVZDRSA-N
MW506.65 g/mol
LogP4.21
Rot. Bonds5

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]-2,5-dimethoxybenzenesulfonamide

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]-2,5-dimethoxybenzenesulfonamide (PubChem CID 11866251) has the molecular formula C24H30N2O6S2 and a molecular weight of 506.65 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]-2,5-dimethoxybenzenesulfonamide.

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]-2,5-dimethoxybenzenesulfonamide
PubChem CID11866251
Molecular FormulaC24H30N2O6S2
Molecular Weight506.65 g/mol
Exact Mass506.15
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]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@@H]4[C@H](OC(=O)[C@H]4C)[C@H]2[C@@H]3C)c1
InChIInChI=1S/C24H30N2O6S2/c1-12-15-8-9-24(3)11-17-20(13(2)19(24)21(15)32-22(12)27)25-23(33-17)26-34(28,29)18-10-14(30-4)6-7-16(18)31-5/h6-7,10,12-13,15,19,21H,8-9,11H2,1-5H3,(H,25,26)/t12-,13-,15-,19+,21-,24-/m0/s1
InChIKeyOMGAWZLQJTTZSE-GAWSVZDRSA-N
XLogP4.21
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-2,5-dimethoxybenzenesulfonamide 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]-2,5-dimethoxybenzenesulfonamide?
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]-2,5-dimethoxybenzenesulfonamide (CID 11866251) 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]-2,5-dimethoxybenzenesulfonamide.
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]-2,5-dimethoxybenzenesulfonamide?
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]-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@@H]4[C@H](OC(=O)[C@H]4C)[C@H]2[C@@H]3C)c1.
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]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is OMGAWZLQJTTZSE-GAWSVZDRSA-N. The full InChI is InChI=1S/C24H30N2O6S2/c1-12-15-8-9-24(3)11-17-20(13(2)19(24)21(15)32-22(12)27)25-23(33-17)26-34(28,29)18-10-14(30-4)6-7-16(18)31-5/h6-7,10,12-13,15,19,21H,8-9,11H2,1-5H3,(H,25,26)/t12-,13-,15-,19+,21-,24-/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]-2,5-dimethoxybenzenesulfonamide?
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]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 506.65 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 11866251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).