(3R,4aS,6S,8aR)-6-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)-3-ethyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide

C22H24ClF2NO4S2 — CID 11990042

IUPAC(3R,4aS,6S,8aR)-6-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)-3-ethyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide
SMILESCC[C@@H]1C[C@H]2C[C@@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@H]2NS1(=O)=O
InChIInChI=1S/C22H24ClF2NO4S2/c1-2-17-11-14-13-22(10-9-21(14)26-32(17,29)30,19-12-16(24)5-8-20(19)25)31(27,28)18-6-3-15(23)4-7-18/h3-8,12,14,17,21,26H,2,9-11,13H2,1H3/t14-,17+,21+,22-/m0/s1
InChIKeyPFBYQYZXEMYQMF-RBLYABSFSA-N
MW504.02 g/mol
LogP4.56
Rot. Bonds4

About (3R,4aS,6S,8aR)-6-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)-3-ethyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide

(3R,4aS,6S,8aR)-6-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)-3-ethyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide (PubChem CID 11990042) has the molecular formula C22H24ClF2NO4S2 and a molecular weight of 504.02 g/mol. Its IUPAC name is (3R,4aS,6S,8aR)-6-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)-3-ethyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide.

Molecular Properties

Compound Name(3R,4aS,6S,8aR)-6-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)-3-ethyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide
PubChem CID11990042
Molecular FormulaC22H24ClF2NO4S2
Molecular Weight504.02 g/mol
Exact Mass503.08
IUPAC Name(3R,4aS,6S,8aR)-6-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)-3-ethyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide
SMILESCC[C@@H]1C[C@H]2C[C@@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@H]2NS1(=O)=O
InChIInChI=1S/C22H24ClF2NO4S2/c1-2-17-11-14-13-22(10-9-21(14)26-32(17,29)30,19-12-16(24)5-8-20(19)25)31(27,28)18-6-3-15(23)4-7-18/h3-8,12,14,17,21,26H,2,9-11,13H2,1H3/t14-,17+,21+,22-/m0/s1
InChIKeyPFBYQYZXEMYQMF-RBLYABSFSA-N
XLogP4.56
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.02
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4aS,6S,8aR)-6-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)-3-ethyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aS,6S,8aR)-6-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)-3-ethyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide?
The IUPAC name of (3R,4aS,6S,8aR)-6-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)-3-ethyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide (CID 11990042) is (3R,4aS,6S,8aR)-6-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)-3-ethyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide.
What is the SMILES notation for (3R,4aS,6S,8aR)-6-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)-3-ethyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide?
The canonical SMILES for (3R,4aS,6S,8aR)-6-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)-3-ethyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide is CC[C@@H]1C[C@H]2C[C@@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@H]2NS1(=O)=O.
What is the InChIKey of (3R,4aS,6S,8aR)-6-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)-3-ethyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide?
The InChIKey is PFBYQYZXEMYQMF-RBLYABSFSA-N. The full InChI is InChI=1S/C22H24ClF2NO4S2/c1-2-17-11-14-13-22(10-9-21(14)26-32(17,29)30,19-12-16(24)5-8-20(19)25)31(27,28)18-6-3-15(23)4-7-18/h3-8,12,14,17,21,26H,2,9-11,13H2,1H3/t14-,17+,21+,22-/m0/s1.
What are the key properties of (3R,4aS,6S,8aR)-6-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)-3-ethyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide?
(3R,4aS,6S,8aR)-6-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)-3-ethyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide has a molecular weight of 504.02 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,6S,8aR)-6-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)-3-ethyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide is sourced from PubChem (CID 11990042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).