1-[3-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]phenyl]ethanone

C16H18N2O3S — CID 4803636

IUPAC1-[3-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]phenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCn3cccc3C2C)c1
InChIInChI=1S/C16H18N2O3S/c1-12-16-7-4-8-17(16)9-10-18(12)22(20,21)15-6-3-5-14(11-15)13(2)19/h3-8,11-12H,9-10H2,1-2H3
InChIKeyYXGDPGQEOKIBEX-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.46
Rot. Bonds3

About 1-[3-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]phenyl]ethanone

1-[3-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]phenyl]ethanone (PubChem CID 4803636) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-[3-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]phenyl]ethanone
PubChem CID4803636
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name1-[3-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]phenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCn3cccc3C2C)c1
InChIInChI=1S/C16H18N2O3S/c1-12-16-7-4-8-17(16)9-10-18(12)22(20,21)15-6-3-5-14(11-15)13(2)19/h3-8,11-12H,9-10H2,1-2H3
InChIKeyYXGDPGQEOKIBEX-UHFFFAOYSA-N
XLogP2.46
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]phenyl]ethanone?
The IUPAC name of 1-[3-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]phenyl]ethanone (CID 4803636) is 1-[3-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]phenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)N2CCn3cccc3C2C)c1.
What is the InChIKey of 1-[3-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]phenyl]ethanone?
The InChIKey is YXGDPGQEOKIBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-12-16-7-4-8-17(16)9-10-18(12)22(20,21)15-6-3-5-14(11-15)13(2)19/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 1-[3-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]phenyl]ethanone?
1-[3-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]phenyl]ethanone has a molecular weight of 318.40 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]phenyl]ethanone is sourced from PubChem (CID 4803636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).