N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-1-(4-methylphenyl)methanesulfonamide

C16H21N3O4S — CID 131914293

IUPACN-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-1-(4-methylphenyl)methanesulfonamide
SMILESCc1ccc(CS(=O)(=O)N[C@@H]2C[C@H]3C(=O)N(C)CC(=O)N3C2)cc1
InChIInChI=1S/C16H21N3O4S/c1-11-3-5-12(6-4-11)10-24(22,23)17-13-7-14-16(21)18(2)9-15(20)19(14)8-13/h3-6,13-14,17H,7-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyDYGUVMDAHJHHEI-KGLIPLIRSA-N
MW351.43 g/mol
LogP-0.14
Rot. Bonds4

About N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-1-(4-methylphenyl)methanesulfonamide

N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-1-(4-methylphenyl)methanesulfonamide (PubChem CID 131914293) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-1-(4-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-1-(4-methylphenyl)methanesulfonamide
PubChem CID131914293
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC NameN-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-1-(4-methylphenyl)methanesulfonamide
SMILESCc1ccc(CS(=O)(=O)N[C@@H]2C[C@H]3C(=O)N(C)CC(=O)N3C2)cc1
InChIInChI=1S/C16H21N3O4S/c1-11-3-5-12(6-4-11)10-24(22,23)17-13-7-14-16(21)18(2)9-15(20)19(14)8-13/h3-6,13-14,17H,7-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyDYGUVMDAHJHHEI-KGLIPLIRSA-N
XLogP-0.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-1-(4-methylphenyl)methanesulfonamide?
The IUPAC name of N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-1-(4-methylphenyl)methanesulfonamide (CID 131914293) is N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-1-(4-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-1-(4-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-1-(4-methylphenyl)methanesulfonamide is Cc1ccc(CS(=O)(=O)N[C@@H]2C[C@H]3C(=O)N(C)CC(=O)N3C2)cc1.
What is the InChIKey of N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-1-(4-methylphenyl)methanesulfonamide?
The InChIKey is DYGUVMDAHJHHEI-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-11-3-5-12(6-4-11)10-24(22,23)17-13-7-14-16(21)18(2)9-15(20)19(14)8-13/h3-6,13-14,17H,7-10H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-1-(4-methylphenyl)methanesulfonamide?
N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-1-(4-methylphenyl)methanesulfonamide has a molecular weight of 351.43 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-1-(4-methylphenyl)methanesulfonamide is sourced from PubChem (CID 131914293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).