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

C13H17Cl2N3O2S — CID 61105694

IUPAC4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-3,5-dichloroaniline
SMILESNc1cc(Cl)c(S(=O)(=O)N2CCN3CCCC3C2)c(Cl)c1
InChIInChI=1S/C13H17Cl2N3O2S/c14-11-6-9(16)7-12(15)13(11)21(19,20)18-5-4-17-3-1-2-10(17)8-18/h6-7,10H,1-5,8,16H2
InChIKeyVZFVMHDVNYCKBI-UHFFFAOYSA-N
MW350.27 g/mol
LogP2.04
Rot. Bonds2

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

4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-3,5-dichloroaniline (PubChem CID 61105694) has the molecular formula C13H17Cl2N3O2S and a molecular weight of 350.27 g/mol. Its IUPAC name is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-3,5-dichloroaniline.

Molecular Properties

Compound Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-3,5-dichloroaniline
PubChem CID61105694
Molecular FormulaC13H17Cl2N3O2S
Molecular Weight350.27 g/mol
Exact Mass349.04
IUPAC Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-3,5-dichloroaniline
SMILESNc1cc(Cl)c(S(=O)(=O)N2CCN3CCCC3C2)c(Cl)c1
InChIInChI=1S/C13H17Cl2N3O2S/c14-11-6-9(16)7-12(15)13(11)21(19,20)18-5-4-17-3-1-2-10(17)8-18/h6-7,10H,1-5,8,16H2
InChIKeyVZFVMHDVNYCKBI-UHFFFAOYSA-N
XLogP2.04
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 52.04
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

3,5-dichloro-4-(3-methylpiperidin-1-yl)sulfonylaniline
CID 43257079
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-5-chloro-2-fluoroaniline
CID 103050808
3,5-dichloro-4-[3-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 106585755
3,5-dichloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline
CID 103504991
2-(benzenesulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6465871
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-bromoaniline
CID 61104944
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1-methylpyrazol-3-amine
CID 61106261
2-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline
CID 115330068
3,5-dichloro-4-(2,6-dimethylmorpholin-4-yl)sulfonylaniline
CID 43257069
3,5-dichloro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542749
2-[5-(chloromethyl)thiophen-3-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79937168
1-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]azepane
CID 86900548

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-3,5-dichloroaniline?
The IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-3,5-dichloroaniline (CID 61105694) is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-3,5-dichloroaniline.
What is the SMILES notation for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-3,5-dichloroaniline?
The canonical SMILES for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-3,5-dichloroaniline is Nc1cc(Cl)c(S(=O)(=O)N2CCN3CCCC3C2)c(Cl)c1.
What is the InChIKey of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-3,5-dichloroaniline?
The InChIKey is VZFVMHDVNYCKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3O2S/c14-11-6-9(16)7-12(15)13(11)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 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-3,5-dichloroaniline?
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-3,5-dichloroaniline has a molecular weight of 350.27 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-3,5-dichloroaniline is sourced from PubChem (CID 61105694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).