(3aR,4R,7S,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide

C16H20FN3O4S — CID 74247635

IUPAC(3aR,4R,7S,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
SMILESCS(=O)(=O)Nc1ccc(F)c(NC(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3O2)c1
InChIInChI=1S/C16H20FN3O4S/c1-25(22,23)19-9-2-3-12(17)13(6-9)18-16(21)20-7-10-11(8-20)15-5-4-14(10)24-15/h2-3,6,10-11,14-15,19H,4-5,7-8H2,1H3,(H,18,21)/t10-,11+,14+,15-
InChIKeySOPGXMMVONWOAV-AGCIHXOGSA-N
MW369.42 g/mol
LogP1.84
Rot. Bonds3

About (3aR,4R,7S,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide

(3aR,4R,7S,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide (PubChem CID 74247635) has the molecular formula C16H20FN3O4S and a molecular weight of 369.42 g/mol. Its IUPAC name is (3aR,4R,7S,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aR,4R,7S,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
PubChem CID74247635
Molecular FormulaC16H20FN3O4S
Molecular Weight369.42 g/mol
Exact Mass369.12
IUPAC Name(3aR,4R,7S,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
SMILESCS(=O)(=O)Nc1ccc(F)c(NC(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3O2)c1
InChIInChI=1S/C16H20FN3O4S/c1-25(22,23)19-9-2-3-12(17)13(6-9)18-16(21)20-7-10-11(8-20)15-5-4-14(10)24-15/h2-3,6,10-11,14-15,19H,4-5,7-8H2,1H3,(H,18,21)/t10-,11+,14+,15-
InChIKeySOPGXMMVONWOAV-AGCIHXOGSA-N
XLogP1.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,4R,7S,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide with MolForge

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Related Compounds

(3aR,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 74241927
3-ethyl-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 133108313
(1R,2R,6S,7S)-N-(3-acetamido-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide
CID 72855276
(2S,6S)-N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-2,6-dimethylmorpholine-4-carboxamide
CID 52501690
(3aR,4R,7S,7aS)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 72882345
(3aR,4R,7R,7aR)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 100616772
1-[2-fluoro-5-(methanesulfonamido)phenyl]-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea
CID 125168777
N-ethyl-N'-[[4-(methanesulfonamido)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144355
N-[5-(methanesulfonamido)-2-methylphenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 72907416
[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 56869344
(2S)-N-[4-fluoro-3-(methanesulfonamido)phenyl]pyrrolidine-2-carboxamide
CID 61178271
N-[2-fluoro-5-[(2-methyloxolan-3-yl)amino]phenyl]methanesulfonamide
CID 82727389

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The IUPAC name of (3aR,4R,7S,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide (CID 74247635) is (3aR,4R,7S,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide.
What is the SMILES notation for (3aR,4R,7S,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The canonical SMILES for (3aR,4R,7S,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide is CS(=O)(=O)Nc1ccc(F)c(NC(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3O2)c1.
What is the InChIKey of (3aR,4R,7S,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The InChIKey is SOPGXMMVONWOAV-AGCIHXOGSA-N. The full InChI is InChI=1S/C16H20FN3O4S/c1-25(22,23)19-9-2-3-12(17)13(6-9)18-16(21)20-7-10-11(8-20)15-5-4-14(10)24-15/h2-3,6,10-11,14-15,19H,4-5,7-8H2,1H3,(H,18,21)/t10-,11+,14+,15-.
What are the key properties of (3aR,4R,7S,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
(3aR,4R,7S,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide has a molecular weight of 369.42 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide is sourced from PubChem (CID 74247635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).