(2R,6S)-N-benzyl-4-methylsulfonyl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine;2,2,2-trifluoroacetic acid

C19H21F3N4O6S2 — CID 155826550

IUPAC(2R,6S)-N-benzyl-4-methylsulfonyl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1C[C@@H]2c3nc(NCc4ccccc4)ncc3CS(=O)(=O)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4O4S2.C2HF3O2/c1-26(22,23)21-9-14-15(10-21)27(24,25)11-13-8-19-17(20-16(13)14)18-7-12-5-3-2-4-6-12;3-2(4,5)1(6)7/h2-6,8,14-15H,7,9-11H2,1H3,(H,18,19,20);(H,6,7)/t14-,15+;/m0./s1
InChIKeyFQSUIZQUPLRJOR-LDXVYITESA-N
MW522.53 g/mol
LogP1.38
Rot. Bonds4

About (2R,6S)-N-benzyl-4-methylsulfonyl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine;2,2,2-trifluoroacetic acid

(2R,6S)-N-benzyl-4-methylsulfonyl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine;2,2,2-trifluoroacetic acid (PubChem CID 155826550) has the molecular formula C19H21F3N4O6S2 and a molecular weight of 522.53 g/mol. Its IUPAC name is (2R,6S)-N-benzyl-4-methylsulfonyl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,6S)-N-benzyl-4-methylsulfonyl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine;2,2,2-trifluoroacetic acid
PubChem CID155826550
Molecular FormulaC19H21F3N4O6S2
Molecular Weight522.53 g/mol
Exact Mass522.09
IUPAC Name(2R,6S)-N-benzyl-4-methylsulfonyl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1C[C@@H]2c3nc(NCc4ccccc4)ncc3CS(=O)(=O)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4O4S2.C2HF3O2/c1-26(22,23)21-9-14-15(10-21)27(24,25)11-13-8-19-17(20-16(13)14)18-7-12-5-3-2-4-6-12;3-2(4,5)1(6)7/h2-6,8,14-15H,7,9-11H2,1H3,(H,18,19,20);(H,6,7)/t14-,15+;/m0./s1
InChIKeyFQSUIZQUPLRJOR-LDXVYITESA-N
XLogP1.38
TPSA146.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,6S)-N-benzyl-4-methylsulfonyl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[[11-(benzylamino)-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155863795
4-[(4-fluorophenyl)methyl]-N-phenyl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-11-amine;bis(2,2,2-trifluoroacetic acid)
CID 155851491
tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162717435
(3R)-3-benzyl-1-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid
CID 175858517
3-(1-methylsulfonylazetidin-3-yl)benzoic acid
CID 170992355
(3aR,6aR)-2-ethylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127021762
2-hydroxy-N-(1-methylsulfonylazetidin-3-yl)-3-phenylpropanamide
CID 171697834
(3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 129355444
[(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-3-phenyl-1-(trideuteriomethyl)piperidin-4-yl]methanone
CID 171400775
(3aS,4R,7aS)-6-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155853910
N-[[(3aR,6aR)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 155839876
2-N,4-N,6-N-tribenzyl-1,3,5-triazine-2,4,6-triamine
CID 11372871

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-N-benzyl-4-methylsulfonyl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,6S)-N-benzyl-4-methylsulfonyl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine;2,2,2-trifluoroacetic acid (CID 155826550) is (2R,6S)-N-benzyl-4-methylsulfonyl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,6S)-N-benzyl-4-methylsulfonyl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,6S)-N-benzyl-4-methylsulfonyl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1C[C@@H]2c3nc(NCc4ccccc4)ncc3CS(=O)(=O)[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,6S)-N-benzyl-4-methylsulfonyl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine;2,2,2-trifluoroacetic acid?
The InChIKey is FQSUIZQUPLRJOR-LDXVYITESA-N. The full InChI is InChI=1S/C17H20N4O4S2.C2HF3O2/c1-26(22,23)21-9-14-15(10-21)27(24,25)11-13-8-19-17(20-16(13)14)18-7-12-5-3-2-4-6-12;3-2(4,5)1(6)7/h2-6,8,14-15H,7,9-11H2,1H3,(H,18,19,20);(H,6,7)/t14-,15+;/m0./s1.
What are the key properties of (2R,6S)-N-benzyl-4-methylsulfonyl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine;2,2,2-trifluoroacetic acid?
(2R,6S)-N-benzyl-4-methylsulfonyl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine;2,2,2-trifluoroacetic acid has a molecular weight of 522.53 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-N-benzyl-4-methylsulfonyl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).