N-[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-ethylmethanesulfonamide

C18H21Cl2N3O3S — CID 83282094

IUPACN-[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-ethylmethanesulfonamide
SMILESCCN(CC(=O)N1CCn2cccc2C1c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C18H21Cl2N3O3S/c1-3-22(27(2,25)26)12-17(24)23-10-9-21-8-4-5-16(21)18(23)13-6-7-14(19)15(20)11-13/h4-8,11,18H,3,9-10,12H2,1-2H3
InChIKeyAOUADQFFGLZPRE-UHFFFAOYSA-N
MW430.36 g/mol
LogP3.01
Rot. Bonds5

About N-[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-ethylmethanesulfonamide

N-[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-ethylmethanesulfonamide (PubChem CID 83282094) has the molecular formula C18H21Cl2N3O3S and a molecular weight of 430.36 g/mol. Its IUPAC name is N-[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-ethylmethanesulfonamide
PubChem CID83282094
Molecular FormulaC18H21Cl2N3O3S
Molecular Weight430.36 g/mol
Exact Mass429.07
IUPAC NameN-[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-ethylmethanesulfonamide
SMILESCCN(CC(=O)N1CCn2cccc2C1c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C18H21Cl2N3O3S/c1-3-22(27(2,25)26)12-17(24)23-10-9-21-8-4-5-16(21)18(23)13-6-7-14(19)15(20)11-13/h4-8,11,18H,3,9-10,12H2,1-2H3
InChIKeyAOUADQFFGLZPRE-UHFFFAOYSA-N
XLogP3.01
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-ethylmethanesulfonamide?
The IUPAC name of N-[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-ethylmethanesulfonamide (CID 83282094) is N-[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-ethylmethanesulfonamide.
What is the SMILES notation for N-[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-ethylmethanesulfonamide?
The canonical SMILES for N-[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-ethylmethanesulfonamide is CCN(CC(=O)N1CCn2cccc2C1c1ccc(Cl)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of N-[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-ethylmethanesulfonamide?
The InChIKey is AOUADQFFGLZPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O3S/c1-3-22(27(2,25)26)12-17(24)23-10-9-21-8-4-5-16(21)18(23)13-6-7-14(19)15(20)11-13/h4-8,11,18H,3,9-10,12H2,1-2H3.
What are the key properties of N-[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-ethylmethanesulfonamide?
N-[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-ethylmethanesulfonamide has a molecular weight of 430.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 83282094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).