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;hydrochloride

C20H21Cl2F2N3O3S — CID 122180940

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;hydrochloride
SMILESCl.O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1
InChIInChI=1S/C20H20ClF2N3O3S.ClH/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;1H/t13-;/m1./s1
InChIKeyKZRCYRFDOFTBHY-BTQNPOSSSA-N
MW492.38 g/mol
LogP3.76
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;hydrochloride

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;hydrochloride (PubChem CID 122180940) has the molecular formula C20H21Cl2F2N3O3S and a molecular weight of 492.38 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;hydrochloride.

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;hydrochloride
PubChem CID122180940
Molecular FormulaC20H21Cl2F2N3O3S
Molecular Weight492.38 g/mol
Exact Mass491.06
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;hydrochloride
SMILESCl.O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1
InChIInChI=1S/C20H20ClF2N3O3S.ClH/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;1H/t13-;/m1./s1
InChIKeyKZRCYRFDOFTBHY-BTQNPOSSSA-N
XLogP3.76
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 53.76
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;hydrochloride with MolForge

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Related Compounds

Abt-639
CID 46851313
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CID 132191196
2,4-dichloro-N-(3,5-dichloro-4-fluorophenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
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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
2-chloro-N-[2-(dimethylamino)-2-phenylethyl]-5-[methyl(phenyl)sulfamoyl]benzamide
CID 4881932
2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 16265352
2-(4-(4-(4-chlorophenyl)-1-piperazinyl)butyl)-1,2-benzisothiazole-3(2H)-one 1,1-dioxide
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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;hydrochloride?
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;hydrochloride (CID 122180940) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is KZRCYRFDOFTBHY-BTQNPOSSSA-N. The full InChI is InChI=1S/C20H20ClF2N3O3S.ClH/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;1H/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;hydrochloride?
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;hydrochloride has a molecular weight of 492.38 g/mol, XLogP of 3.76, 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;hydrochloride is sourced from PubChem (CID 122180940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).