(4aS,9aR)-7-[(2-methylphenyl)methyl]-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid

C19H27F3N2O6S2 — CID 155832937

IUPAC(4aS,9aR)-7-[(2-methylphenyl)methyl]-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CN1CC[C@@H]2[C@H](CC1)N(S(C)(=O)=O)CCS2(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O4S2.C2HF3O2/c1-14-5-3-4-6-15(14)13-18-9-7-16-17(8-10-18)25(22,23)12-11-19(16)24(2,20)21;3-2(4,5)1(6)7/h3-6,16-17H,7-13H2,1-2H3;(H,6,7)/t16-,17+;/m0./s1
InChIKeySCWIEWBXNFPTPV-MCJVGQIASA-N
MW500.56 g/mol
LogP1.65
Rot. Bonds3

About (4aS,9aR)-7-[(2-methylphenyl)methyl]-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid

(4aS,9aR)-7-[(2-methylphenyl)methyl]-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155832937) has the molecular formula C19H27F3N2O6S2 and a molecular weight of 500.56 g/mol. Its IUPAC name is (4aS,9aR)-7-[(2-methylphenyl)methyl]-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aS,9aR)-7-[(2-methylphenyl)methyl]-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155832937
Molecular FormulaC19H27F3N2O6S2
Molecular Weight500.56 g/mol
Exact Mass500.13
IUPAC Name(4aS,9aR)-7-[(2-methylphenyl)methyl]-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CN1CC[C@@H]2[C@H](CC1)N(S(C)(=O)=O)CCS2(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O4S2.C2HF3O2/c1-14-5-3-4-6-15(14)13-18-9-7-16-17(8-10-18)25(22,23)12-11-19(16)24(2,20)21;3-2(4,5)1(6)7/h3-6,16-17H,7-13H2,1-2H3;(H,6,7)/t16-,17+;/m0./s1
InChIKeySCWIEWBXNFPTPV-MCJVGQIASA-N
XLogP1.65
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,9aR)-7-[(2-methylphenyl)methyl]-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-7-[(2-methylphenyl)methyl]-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aS,9aR)-7-[(2-methylphenyl)methyl]-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid (CID 155832937) is (4aS,9aR)-7-[(2-methylphenyl)methyl]-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aS,9aR)-7-[(2-methylphenyl)methyl]-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aS,9aR)-7-[(2-methylphenyl)methyl]-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid is Cc1ccccc1CN1CC[C@@H]2[C@H](CC1)N(S(C)(=O)=O)CCS2(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,9aR)-7-[(2-methylphenyl)methyl]-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is SCWIEWBXNFPTPV-MCJVGQIASA-N. The full InChI is InChI=1S/C17H26N2O4S2.C2HF3O2/c1-14-5-3-4-6-15(14)13-18-9-7-16-17(8-10-18)25(22,23)12-11-19(16)24(2,20)21;3-2(4,5)1(6)7/h3-6,16-17H,7-13H2,1-2H3;(H,6,7)/t16-,17+;/m0./s1.
What are the key properties of (4aS,9aR)-7-[(2-methylphenyl)methyl]-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid?
(4aS,9aR)-7-[(2-methylphenyl)methyl]-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 500.56 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-7-[(2-methylphenyl)methyl]-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).