1-[(3aR,4R,6aR)-2-(2-fluorophenyl)sulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one

C21H23FN2O3S — CID 171913808

IUPAC1-[(3aR,4R,6aR)-2-(2-fluorophenyl)sulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
SMILESCCC(=O)N1C[C@@H]2CN(S(=O)(=O)c3ccccc3F)C[C@@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C21H23FN2O3S/c1-2-20(25)24-13-16-12-23(28(26,27)19-11-7-6-10-18(19)22)14-17(16)21(24)15-8-4-3-5-9-15/h3-11,16-17,21H,2,12-14H2,1H3/t16-,17-,21-/m0/s1
InChIKeyOXFDPNSXRHNEFV-FIKGOQFSSA-N
MW402.49 g/mol
LogP3.06
Rot. Bonds4

About 1-[(3aR,4R,6aR)-2-(2-fluorophenyl)sulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one

1-[(3aR,4R,6aR)-2-(2-fluorophenyl)sulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one (PubChem CID 171913808) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-[(3aR,4R,6aR)-2-(2-fluorophenyl)sulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3aR,4R,6aR)-2-(2-fluorophenyl)sulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
PubChem CID171913808
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC Name1-[(3aR,4R,6aR)-2-(2-fluorophenyl)sulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
SMILESCCC(=O)N1C[C@@H]2CN(S(=O)(=O)c3ccccc3F)C[C@@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C21H23FN2O3S/c1-2-20(25)24-13-16-12-23(28(26,27)19-11-7-6-10-18(19)22)14-17(16)21(24)15-8-4-3-5-9-15/h3-11,16-17,21H,2,12-14H2,1H3/t16-,17-,21-/m0/s1
InChIKeyOXFDPNSXRHNEFV-FIKGOQFSSA-N
XLogP3.06
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,4R,6aR)-2-(2-fluorophenyl)sulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one with MolForge

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Related Compounds

2-[2-[(3aR,4S,6aS)-4-phenyl-5-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 170502917
3-[(3aR,4S,6aS)-4-phenyl-5-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 171386801
1-[(3aR,4S,6aS)-4-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one;formic acid
CID 172897123
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 9347417
1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 170511285
[(3aR,4S,6aR)-4-phenyl-2-propylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
CID 171915856
1-(2-fluorophenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 24640967
(2R)-N-ethyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-phenylpropanamide
CID 8690029
(2S)-N-ethyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 8690036
N,N-diethyl-1-(2-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 63169136
1-(2-fluorophenyl)sulfonyl-4-(3-methylbutyl)piperazine;hydrochloride
CID 163331835
N-ethyl-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 40630207

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6aR)-2-(2-fluorophenyl)sulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
The IUPAC name of 1-[(3aR,4R,6aR)-2-(2-fluorophenyl)sulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one (CID 171913808) is 1-[(3aR,4R,6aR)-2-(2-fluorophenyl)sulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one.
What is the SMILES notation for 1-[(3aR,4R,6aR)-2-(2-fluorophenyl)sulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
The canonical SMILES for 1-[(3aR,4R,6aR)-2-(2-fluorophenyl)sulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one is CCC(=O)N1C[C@@H]2CN(S(=O)(=O)c3ccccc3F)C[C@@H]2[C@@H]1c1ccccc1.
What is the InChIKey of 1-[(3aR,4R,6aR)-2-(2-fluorophenyl)sulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
The InChIKey is OXFDPNSXRHNEFV-FIKGOQFSSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c1-2-20(25)24-13-16-12-23(28(26,27)19-11-7-6-10-18(19)22)14-17(16)21(24)15-8-4-3-5-9-15/h3-11,16-17,21H,2,12-14H2,1H3/t16-,17-,21-/m0/s1.
What are the key properties of 1-[(3aR,4R,6aR)-2-(2-fluorophenyl)sulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
1-[(3aR,4R,6aR)-2-(2-fluorophenyl)sulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one has a molecular weight of 402.49 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6aR)-2-(2-fluorophenyl)sulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one is sourced from PubChem (CID 171913808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).