3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide

C21H22F3N3O3S — CID 46850987

IUPAC3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)c1)N1CCN2CCC[C@H]2C1
InChIInChI=1S/C21H22F3N3O3S/c22-21(23,24)16-6-8-17(9-7-16)25-31(29,30)19-5-1-3-15(13-19)20(28)27-12-11-26-10-2-4-18(26)14-27/h1,3,5-9,13,18,25H,2,4,10-12,14H2/t18-/m0/s1
InChIKeyRYXLBQVNMNCNOZ-SFHVURJKSA-N
MW453.49 g/mol
LogP3.43
Rot. Bonds4

About 3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide

3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 46850987) has the molecular formula C21H22F3N3O3S and a molecular weight of 453.49 g/mol. Its IUPAC name is 3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID46850987
Molecular FormulaC21H22F3N3O3S
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC Name3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)c1)N1CCN2CCC[C@H]2C1
InChIInChI=1S/C21H22F3N3O3S/c22-21(23,24)16-6-8-17(9-7-16)25-31(29,30)19-5-1-3-15(13-19)20(28)27-12-11-26-10-2-4-18(26)14-27/h1,3,5-9,13,18,25H,2,4,10-12,14H2/t18-/m0/s1
InChIKeyRYXLBQVNMNCNOZ-SFHVURJKSA-N
XLogP3.43
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide with MolForge

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Related Compounds

1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[3-[dimethylidene-[4-(trifluoromethyl)anilino]-λ6-sulfanyl]phenyl]methanone
CID 142385644
3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-(2,6-difluorophenyl)benzenesulfonamide
CID 46851142
3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-(2,3-difluorophenyl)benzenesulfonamide
CID 46851140
N-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 86958237
N-(4-tert-butylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47946378
3-(3-methylpiperidine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 109065600
3-acetyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 26970291
3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide
CID 78107329
3-(3-aminopiperidine-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
CID 119380154
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-aminophenyl)methanone;dihydrochloride
CID 119881540
N,N-diethyl-3-(3-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 60559058
3-propanoyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 112838614

Frequently Asked Questions

What is the IUPAC name of 3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide (CID 46850987) is 3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide is O=C(c1cccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)c1)N1CCN2CCC[C@H]2C1.
What is the InChIKey of 3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is RYXLBQVNMNCNOZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22F3N3O3S/c22-21(23,24)16-6-8-17(9-7-16)25-31(29,30)19-5-1-3-15(13-19)20(28)27-12-11-26-10-2-4-18(26)14-27/h1,3,5-9,13,18,25H,2,4,10-12,14H2/t18-/m0/s1.
What are the key properties of 3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 453.49 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 46850987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).