N-tert-butyl-N-[2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide

C25H27ClFN3O3S — CID 42798050

IUPACN-tert-butyl-N-[2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide
SMILESCC(C)(C)N(CC(=O)N1CCn2cccc2C1c1ccccc1Cl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H27ClFN3O3S/c1-25(2,3)30(34(32,33)19-12-10-18(27)11-13-19)17-23(31)29-16-15-28-14-6-9-22(28)24(29)20-7-4-5-8-21(20)26/h4-14,24H,15-17H2,1-3H3
InChIKeyWOVRKQIEGUNOMD-UHFFFAOYSA-N
MW504.03 g/mol
LogP4.70
Rot. Bonds5

About N-tert-butyl-N-[2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide

N-tert-butyl-N-[2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide (PubChem CID 42798050) has the molecular formula C25H27ClFN3O3S and a molecular weight of 504.03 g/mol. Its IUPAC name is N-tert-butyl-N-[2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-N-[2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide
PubChem CID42798050
Molecular FormulaC25H27ClFN3O3S
Molecular Weight504.03 g/mol
Exact Mass503.14
IUPAC NameN-tert-butyl-N-[2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide
SMILESCC(C)(C)N(CC(=O)N1CCn2cccc2C1c1ccccc1Cl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H27ClFN3O3S/c1-25(2,3)30(34(32,33)19-12-10-18(27)11-13-19)17-23(31)29-16-15-28-14-6-9-22(28)24(29)20-7-4-5-8-21(20)26/h4-14,24H,15-17H2,1-3H3
InChIKeyWOVRKQIEGUNOMD-UHFFFAOYSA-N
XLogP4.70
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.03
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-N-[2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide
CID 42798052
N-tert-butyl-N-[2-[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 93305367
N-tert-butyl-N-[2-[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3,3-dimethylbutanamide
CID 93305748
N-tert-butyl-N-[2-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 93305598
N-[2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-ethylpropanamide
CID 42814082
N-tert-butyl-3-fluoro-N-[2-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]benzamide
CID 93305531
N-[2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-ethylfuran-2-carboxamide
CID 42813739
3-tert-butyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-ylurea
CID 3939225
1-[2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3-propylurea
CID 42813891
N-cyclopropyl-4-fluoro-N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide
CID 42798041
N-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)ethanesulfonamide
CID 42813046
N-tert-butyl-4-fluoro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
CID 3661850

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-tert-butyl-N-[2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide (CID 42798050) is N-tert-butyl-N-[2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-N-[2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-tert-butyl-N-[2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide is CC(C)(C)N(CC(=O)N1CCn2cccc2C1c1ccccc1Cl)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-tert-butyl-N-[2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide?
The InChIKey is WOVRKQIEGUNOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O3S/c1-25(2,3)30(34(32,33)19-12-10-18(27)11-13-19)17-23(31)29-16-15-28-14-6-9-22(28)24(29)20-7-4-5-8-21(20)26/h4-14,24H,15-17H2,1-3H3.
What are the key properties of N-tert-butyl-N-[2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide?
N-tert-butyl-N-[2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide has a molecular weight of 504.03 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 42798050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).