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

C18H18ClNO3S — CID 24789310

IUPAC(5aS,10bR)-1-[(3-chlorophenyl)methyl]-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]2N1Cc1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO3S/c19-15-6-3-4-13(10-15)12-20-18-16-7-2-1-5-14(16)11-17(18)23-8-9-24(20,21)22/h1-7,10,17-18H,8-9,11-12H2/t17-,18+/m0/s1
InChIKeyBOTJKGMWLXWAHA-ZWKOTPCHSA-N
MW363.87 g/mol
LogP3.17
Rot. Bonds2

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

(5aS,10bR)-1-[(3-chlorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide (PubChem CID 24789310) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is (5aS,10bR)-1-[(3-chlorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide.

Molecular Properties

Compound Name(5aS,10bR)-1-[(3-chlorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
PubChem CID24789310
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name(5aS,10bR)-1-[(3-chlorophenyl)methyl]-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]2N1Cc1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO3S/c19-15-6-3-4-13(10-15)12-20-18-16-7-2-1-5-14(16)11-17(18)23-8-9-24(20,21)22/h1-7,10,17-18H,8-9,11-12H2/t17-,18+/m0/s1
InChIKeyBOTJKGMWLXWAHA-ZWKOTPCHSA-N
XLogP3.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5aS,10bR)-1-[(3-chlorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide with MolForge

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Related Compounds

(6S)-5-[(3-chlorophenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24789303
(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
(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-benzyl-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
CID 24789396
(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-[(3-chlorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide?
The IUPAC name of (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) is (5aS,10bR)-1-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide?
The canonical SMILES for (5aS,10bR)-1-[(3-chlorophenyl)methyl]-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]2N1Cc1cccc(Cl)c1.
What is the InChIKey of (5aS,10bR)-1-[(3-chlorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide?
The InChIKey is BOTJKGMWLXWAHA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c19-15-6-3-4-13(10-15)12-20-18-16-7-2-1-5-14(16)11-17(18)23-8-9-24(20,21)22/h1-7,10,17-18H,8-9,11-12H2/t17-,18+/m0/s1.
What are the key properties of (5aS,10bR)-1-[(3-chlorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide?
(5aS,10bR)-1-[(3-chlorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide has a molecular weight of 363.87 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,10bR)-1-[(3-chlorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide is sourced from PubChem (CID 24789310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).