(3aR,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

C16H20FN3O3S — CID 74241927

IUPAC(3aR,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESCS(=O)(=O)Nc1ccc(F)c(NC(=O)N2C[C@H]3CC=CC[C@H]3C2)c1
InChIInChI=1S/C16H20FN3O3S/c1-24(22,23)19-13-6-7-14(17)15(8-13)18-16(21)20-9-11-4-2-3-5-12(11)10-20/h2-3,6-8,11-12,19H,4-5,9-10H2,1H3,(H,18,21)/t11-,12+
InChIKeyOGJOFENKGZOKBT-TXEJJXNPSA-N
MW353.42 g/mol
LogP2.63
Rot. Bonds3

About (3aR,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

(3aR,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (PubChem CID 74241927) has the molecular formula C16H20FN3O3S and a molecular weight of 353.42 g/mol. Its IUPAC name is (3aR,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aR,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
PubChem CID74241927
Molecular FormulaC16H20FN3O3S
Molecular Weight353.42 g/mol
Exact Mass353.12
IUPAC Name(3aR,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESCS(=O)(=O)Nc1ccc(F)c(NC(=O)N2C[C@H]3CC=CC[C@H]3C2)c1
InChIInChI=1S/C16H20FN3O3S/c1-24(22,23)19-13-6-7-14(17)15(8-13)18-16(21)20-9-11-4-2-3-5-12(11)10-20/h2-3,6-8,11-12,19H,4-5,9-10H2,1H3,(H,18,21)/t11-,12+
InChIKeyOGJOFENKGZOKBT-TXEJJXNPSA-N
XLogP2.63
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 72872228
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
N-(4-acetamido-2-chlorophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 71992327
(1R,2R,6S,7S)-N-(3-acetamido-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide
CID 72855276
(4aR,8aR)-N-(2-fluoro-5-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944857
methyl 4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino)benzoate
CID 71992678
N-[5-(methanesulfonamido)-2-methylphenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 72907416
1-[2-fluoro-5-(methanesulfonamido)phenyl]-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea
CID 125168777
2,2,2-trifluoro-N-[4-fluoro-3-(methanesulfonamido)phenyl]acetamide
CID 62732998
5-chloro-2-fluoro-N-[4-fluoro-3-(methanesulfonamido)phenyl]benzamide
CID 25487071
N-(2-methyl-5-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 71992910

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The IUPAC name of (3aR,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (CID 74241927) is (3aR,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.
What is the SMILES notation for (3aR,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The canonical SMILES for (3aR,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is CS(=O)(=O)Nc1ccc(F)c(NC(=O)N2C[C@H]3CC=CC[C@H]3C2)c1.
What is the InChIKey of (3aR,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The InChIKey is OGJOFENKGZOKBT-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H20FN3O3S/c1-24(22,23)19-13-6-7-14(17)15(8-13)18-16(21)20-9-11-4-2-3-5-12(11)10-20/h2-3,6-8,11-12,19H,4-5,9-10H2,1H3,(H,18,21)/t11-,12+.
What are the key properties of (3aR,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
(3aR,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide has a molecular weight of 353.42 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is sourced from PubChem (CID 74241927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).