(4aR,7aS)-N,N-dimethyl-6-[(3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide;2,2,2-trifluoroacetic acid

C18H26F3N3O5S — CID 127023085

IUPAC(4aR,7aS)-N,N-dimethyl-6-[(3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2C[C@@H]3OCCN(S(=O)(=O)N(C)C)[C@@H]3C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-13-5-4-6-14(9-13)10-18-11-15-16(12-18)22-8-7-19(15)23(20,21)17(2)3;3-2(4,5)1(6)7/h4-6,9,15-16H,7-8,10-12H2,1-3H3;(H,6,7)/t15-,16+;/m1./s1
InChIKeyAIRLIKALCKDUKA-RCPFAERMSA-N
MW453.48 g/mol
LogP1.32
Rot. Bonds4

About (4aR,7aS)-N,N-dimethyl-6-[(3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide;2,2,2-trifluoroacetic acid

(4aR,7aS)-N,N-dimethyl-6-[(3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 127023085) has the molecular formula C18H26F3N3O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is (4aR,7aS)-N,N-dimethyl-6-[(3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aR,7aS)-N,N-dimethyl-6-[(3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID127023085
Molecular FormulaC18H26F3N3O5S
Molecular Weight453.48 g/mol
Exact Mass453.15
IUPAC Name(4aR,7aS)-N,N-dimethyl-6-[(3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2C[C@@H]3OCCN(S(=O)(=O)N(C)C)[C@@H]3C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-13-5-4-6-14(9-13)10-18-11-15-16(12-18)22-8-7-19(15)23(20,21)17(2)3;3-2(4,5)1(6)7/h4-6,9,15-16H,7-8,10-12H2,1-3H3;(H,6,7)/t15-,16+;/m1./s1
InChIKeyAIRLIKALCKDUKA-RCPFAERMSA-N
XLogP1.32
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-N,N-dimethyl-6-[(3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 127022005
(4aR,7aS)-6-[(3,5-dimethylphenyl)methyl]-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide
CID 97510599
(4aR,7aS)-N,N-dimethyl-6-[(3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide
CID 97510610
(4aR,7aR)-6-(2-hydroxyethyl)-4-[(3-methylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127022430
2-[(4aR,7aS)-6-[(3,5-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127022432
2-[(4aR,7aS)-6-[(3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127022613
(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 127022695
(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127023382
(4aR,7aR)-4-[(3-methylphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127023476
(3S*,4S*)-4-(4-morpholinyl)-1-[3-(trifluoromethyl)benzyl]-3-pyrrolidinol
CID 28909629
(4aR,7aS)-6-methylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775327
2-[Methyl-[[4-[[3-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methyl]amino]acetic acid
CID 121898258

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-N,N-dimethyl-6-[(3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aR,7aS)-N,N-dimethyl-6-[(3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide;2,2,2-trifluoroacetic acid (CID 127023085) is (4aR,7aS)-N,N-dimethyl-6-[(3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aR,7aS)-N,N-dimethyl-6-[(3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aR,7aS)-N,N-dimethyl-6-[(3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide;2,2,2-trifluoroacetic acid is Cc1cccc(CN2C[C@@H]3OCCN(S(=O)(=O)N(C)C)[C@@H]3C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aS)-N,N-dimethyl-6-[(3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is AIRLIKALCKDUKA-RCPFAERMSA-N. The full InChI is InChI=1S/C16H25N3O3S.C2HF3O2/c1-13-5-4-6-14(9-13)10-18-11-15-16(12-18)22-8-7-19(15)23(20,21)17(2)3;3-2(4,5)1(6)7/h4-6,9,15-16H,7-8,10-12H2,1-3H3;(H,6,7)/t15-,16+;/m1./s1.
What are the key properties of (4aR,7aS)-N,N-dimethyl-6-[(3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide;2,2,2-trifluoroacetic acid?
(4aR,7aS)-N,N-dimethyl-6-[(3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 453.48 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-N,N-dimethyl-6-[(3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).