(5aS,10bR)-1-benzyl-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide

C18H19NO3S — CID 24789396

IUPAC(5aS,10bR)-1-benzyl-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
SMILESO=S1(=O)CCO[C@H]2Cc3ccccc3[C@H]2N1Cc1ccccc1
InChIInChI=1S/C18H19NO3S/c20-23(21)11-10-22-17-12-15-8-4-5-9-16(15)18(17)19(23)13-14-6-2-1-3-7-14/h1-9,17-18H,10-13H2/t17-,18+/m0/s1
InChIKeyIQKDBXJSKJSTRN-ZWKOTPCHSA-N
MW329.42 g/mol
LogP2.51
Rot. Bonds2

About (5aS,10bR)-1-benzyl-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide

(5aS,10bR)-1-benzyl-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide (PubChem CID 24789396) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is (5aS,10bR)-1-benzyl-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide.

Molecular Properties

Compound Name(5aS,10bR)-1-benzyl-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
PubChem CID24789396
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name(5aS,10bR)-1-benzyl-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
SMILESO=S1(=O)CCO[C@H]2Cc3ccccc3[C@H]2N1Cc1ccccc1
InChIInChI=1S/C18H19NO3S/c20-23(21)11-10-22-17-12-15-8-4-5-9-16(15)18(17)19(23)13-14-6-2-1-3-7-14/h1-9,17-18H,10-13H2/t17-,18+/m0/s1
InChIKeyIQKDBXJSKJSTRN-ZWKOTPCHSA-N
XLogP2.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5aS,10bR)-1-[(3-chlorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
CID 24789310
(5aS,10bR)-1-[(2-bromophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
CID 24789421
(5aS,10bR)-1-[(4-chlorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
CID 24789458
(5aS,10bR)-1-[(4-fluorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
CID 24793733
(5aS,10bR)-1-[(2-fluorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
CID 24793761
(6S)-6-benzyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24747623
(5aS,10bR)-1-[(2-methylphenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
CID 24789376
(5aS,10bR)-1-[(3-fluorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
CID 24789465
(5aS,10bR)-1-[[3-(trifluoromethyl)phenyl]methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
CID 24793513
(5aS,10bR)-1-[(4-methylphenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
CID 24789330
1-[[3-(trifluoromethyl)phenyl]methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
CID 73756345
1-[(2-fluorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
CID 73759285

Frequently Asked Questions

What is the IUPAC name of (5aS,10bR)-1-benzyl-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide?
The IUPAC name of (5aS,10bR)-1-benzyl-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide (CID 24789396) is (5aS,10bR)-1-benzyl-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide.
What is the SMILES notation for (5aS,10bR)-1-benzyl-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide?
The canonical SMILES for (5aS,10bR)-1-benzyl-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide is O=S1(=O)CCO[C@H]2Cc3ccccc3[C@H]2N1Cc1ccccc1.
What is the InChIKey of (5aS,10bR)-1-benzyl-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide?
The InChIKey is IQKDBXJSKJSTRN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-23(21)11-10-22-17-12-15-8-4-5-9-16(15)18(17)19(23)13-14-6-2-1-3-7-14/h1-9,17-18H,10-13H2/t17-,18+/m0/s1.
What are the key properties of (5aS,10bR)-1-benzyl-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide?
(5aS,10bR)-1-benzyl-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide has a molecular weight of 329.42 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,10bR)-1-benzyl-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide is sourced from PubChem (CID 24789396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).