N-[(3aR,4R,5R,7S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]methanesulfonamide

C19H18F3N3O5S — CID 122192289

IUPACN-[(3aR,4R,5R,7S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]methanesulfonamide
SMILESC[C@]12O[C@@](C)(C[C@H]1NS(C)(=O)=O)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C19H18F3N3O5S/c1-17-7-12(24-31(3,28)29)18(2,30-17)14-13(17)15(26)25(16(14)27)10-5-4-9(8-23)11(6-10)19(20,21)22/h4-6,12-14,24H,7H2,1-3H3/t12-,13-,14+,17+,18+/m1/s1
InChIKeyDZFAMQYSTLLYMV-ZVPUSRDESA-N
MW457.43 g/mol
LogP1.55
Rot. Bonds3

About N-[(3aR,4R,5R,7S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]methanesulfonamide

N-[(3aR,4R,5R,7S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]methanesulfonamide (PubChem CID 122192289) has the molecular formula C19H18F3N3O5S and a molecular weight of 457.43 g/mol. Its IUPAC name is N-[(3aR,4R,5R,7S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3aR,4R,5R,7S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]methanesulfonamide
PubChem CID122192289
Molecular FormulaC19H18F3N3O5S
Molecular Weight457.43 g/mol
Exact Mass457.09
IUPAC NameN-[(3aR,4R,5R,7S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]methanesulfonamide
SMILESC[C@]12O[C@@](C)(C[C@H]1NS(C)(=O)=O)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C19H18F3N3O5S/c1-17-7-12(24-31(3,28)29)18(2,30-17)14-13(17)15(26)25(16(14)27)10-5-4-9(8-23)11(6-10)19(20,21)22/h4-6,12-14,24H,7H2,1-3H3/t12-,13-,14+,17+,18+/m1/s1
InChIKeyDZFAMQYSTLLYMV-ZVPUSRDESA-N
XLogP1.55
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[(3aR,4R,5R,7S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]methanesulfonamide with MolForge

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Related Compounds

Bms-641988
CID 24768935
N-[(3aR,4R,5R,7S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]benzenesulfonamide
CID 122192290
N-[(3aR,4R,5R,7S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-2-fluorobenzenesulfonamide
CID 122192291
4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10193778
4-[(3aR,4R,5R,7S,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 122192284
N-[(3aR,4R,5R,7S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]propanamide
CID 122192285
4-[(3aR,4R,5R,7S,7aS)-4,7-dimethyl-5-(methylsulfamoylamino)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 122192286
1-[(3aR,4R,5R,7S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-propan-2-ylurea
CID 122192287
(4-methylpiperazin-1-yl) N-[(3aR,4R,5R,7S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamate
CID 122192288
N-[(3aR,4R,5R,7S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]ethanesulfonamide
CID 122192293
propan-2-yl N-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamate
CID 10127757
1-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-(cyclopropylmethyl)urea
CID 10127929

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,5R,7S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]methanesulfonamide?
The IUPAC name of N-[(3aR,4R,5R,7S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]methanesulfonamide (CID 122192289) is N-[(3aR,4R,5R,7S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]methanesulfonamide.
What is the SMILES notation for N-[(3aR,4R,5R,7S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]methanesulfonamide?
The canonical SMILES for N-[(3aR,4R,5R,7S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]methanesulfonamide is C[C@]12O[C@@](C)(C[C@H]1NS(C)(=O)=O)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12.
What is the InChIKey of N-[(3aR,4R,5R,7S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]methanesulfonamide?
The InChIKey is DZFAMQYSTLLYMV-ZVPUSRDESA-N. The full InChI is InChI=1S/C19H18F3N3O5S/c1-17-7-12(24-31(3,28)29)18(2,30-17)14-13(17)15(26)25(16(14)27)10-5-4-9(8-23)11(6-10)19(20,21)22/h4-6,12-14,24H,7H2,1-3H3/t12-,13-,14+,17+,18+/m1/s1.
What are the key properties of N-[(3aR,4R,5R,7S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]methanesulfonamide?
N-[(3aR,4R,5R,7S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]methanesulfonamide has a molecular weight of 457.43 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4R,5R,7S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]methanesulfonamide is sourced from PubChem (CID 122192289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).