5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamide

C20H20ClF2N3O3S — CID 46851313

IUPAC5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamide
SMILESO=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1
InChIInChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1
InChIKeyAGPIHNZOZNKRGT-CYBMUJFWSA-N
MW455.91 g/mol
LogP3.34
Rot. Bonds4

About 5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamide

5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamide (PubChem CID 46851313) has the molecular formula C20H20ClF2N3O3S and a molecular weight of 455.91 g/mol. Its IUPAC name is 5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamide
PubChem CID46851313
Molecular FormulaC20H20ClF2N3O3S
Molecular Weight455.91 g/mol
Exact Mass455.09
IUPAC Name5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamide
SMILESO=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1
InChIInChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1
InChIKeyAGPIHNZOZNKRGT-CYBMUJFWSA-N
XLogP3.34
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-acetylpiperazine-1-carbonyl)-4-chloro-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 4829934
2,4-dichloro-5-(4-methylpiperazin-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 132191196
2,4-dichloro-N-(3,5-dichloro-4-fluorophenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 132191197
ABT-639 hydrochloride
CID 122180940
2-chloro-4,5-difluoro-N-[4-(1-pyrrolidinylsulfonyl)phenyl]benzamide
CID 1253291
1-[4-Chloro-3-(1-pyrrolidinylsulfonyl)benzoyl]-4-phenylpiperazine
CID 2478297
1-[2-Chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoyl]piperidine-4-carboxamide
CID 2576777
4-chloro-3-(2,3-dihydroindole-1-carbonyl)-N,N-diethylbenzenesulfonamide
CID 2678429
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 3270457
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-dimethylpiperidine-1-carbonyl)benzenesulfonamide
CID 3900506
2-chloro-N-[2-(dimethylamino)-2-phenylethyl]-5-[methyl(phenyl)sulfamoyl]benzamide
CID 4881932
N-(3-chloro-2-methylphenyl)-2-fluoro-5-{[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl}benzamide
CID 5157746

Frequently Asked Questions

What is the IUPAC name of 5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamide?
The IUPAC name of 5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamide (CID 46851313) is 5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamide.
What is the SMILES notation for 5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamide?
The canonical SMILES for 5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamide is O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1.
What is the InChIKey of 5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamide?
The InChIKey is AGPIHNZOZNKRGT-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1.
What are the key properties of 5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamide?
5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamide has a molecular weight of 455.91 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamide is sourced from PubChem (CID 46851313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).