3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-5-chloro-2-fluoroaniline

C13H17ClFN3O2S — CID 103050808

IUPAC3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-5-chloro-2-fluoroaniline
SMILESNc1cc(Cl)cc(S(=O)(=O)N2CCN3CCCC3C2)c1F
InChIInChI=1S/C13H17ClFN3O2S/c14-9-6-11(16)13(15)12(7-9)21(19,20)18-5-4-17-3-1-2-10(17)8-18/h6-7,10H,1-5,8,16H2
InChIKeyRGKAHSVDWGDBTH-UHFFFAOYSA-N
MW333.82 g/mol
LogP1.53
Rot. Bonds2

About 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-5-chloro-2-fluoroaniline

3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-5-chloro-2-fluoroaniline (PubChem CID 103050808) has the molecular formula C13H17ClFN3O2S and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-5-chloro-2-fluoroaniline.

Molecular Properties

Compound Name3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-5-chloro-2-fluoroaniline
PubChem CID103050808
Molecular FormulaC13H17ClFN3O2S
Molecular Weight333.82 g/mol
Exact Mass333.07
IUPAC Name3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-5-chloro-2-fluoroaniline
SMILESNc1cc(Cl)cc(S(=O)(=O)N2CCN3CCCC3C2)c1F
InChIInChI=1S/C13H17ClFN3O2S/c14-9-6-11(16)13(15)12(7-9)21(19,20)18-5-4-17-3-1-2-10(17)8-18/h6-7,10H,1-5,8,16H2
InChIKeyRGKAHSVDWGDBTH-UHFFFAOYSA-N
XLogP1.53
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 103051379
5-chloro-3-(3-ethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline
CID 103052019
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-chloro-2-fluoroaniline
CID 103051660
1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 103052245
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-3,5-dichloroaniline
CID 61105694
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-chloro-2-fluoroaniline
CID 103051918
1-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]azepane
CID 86900548
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1-methylpyrazol-3-amine
CID 61106261
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-5-bromoaniline
CID 63150919
1-(3-amino-5-chloro-2-methylphenyl)sulfonylpiperidin-3-ol
CID 114378875
1-(3-amino-2-bromo-5-chlorophenyl)sulfonylpiperidin-3-ol
CID 55133971
[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-3-fluorophenyl]methanol
CID 79935876

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-5-chloro-2-fluoroaniline?
The IUPAC name of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-5-chloro-2-fluoroaniline (CID 103050808) is 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-5-chloro-2-fluoroaniline.
What is the SMILES notation for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-5-chloro-2-fluoroaniline?
The canonical SMILES for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-5-chloro-2-fluoroaniline is Nc1cc(Cl)cc(S(=O)(=O)N2CCN3CCCC3C2)c1F.
What is the InChIKey of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-5-chloro-2-fluoroaniline?
The InChIKey is RGKAHSVDWGDBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O2S/c14-9-6-11(16)13(15)12(7-9)21(19,20)18-5-4-17-3-1-2-10(17)8-18/h6-7,10H,1-5,8,16H2.
What are the key properties of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-5-chloro-2-fluoroaniline?
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-5-chloro-2-fluoroaniline has a molecular weight of 333.82 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-5-chloro-2-fluoroaniline is sourced from PubChem (CID 103050808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).