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

C16H17N3O5S — CID 56753047

IUPACN-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-1-benzofuran-2-sulfonamide
SMILESCN1CC(=O)N2C[C@H](NS(=O)(=O)c3cc4ccccc4o3)C[C@H]2C1=O
InChIInChI=1S/C16H17N3O5S/c1-18-9-14(20)19-8-11(7-12(19)16(18)21)17-25(22,23)15-6-10-4-2-3-5-13(10)24-15/h2-6,11-12,17H,7-9H2,1H3/t11-,12+/m1/s1
InChIKeyKUWYHPNENNLYDH-NEPJUHHUSA-N
MW363.40 g/mol
LogP0.15
Rot. Bonds3

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

N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-1-benzofuran-2-sulfonamide (PubChem CID 56753047) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 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-benzofuran-2-sulfonamide.

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-benzofuran-2-sulfonamide
PubChem CID56753047
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC NameN-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-1-benzofuran-2-sulfonamide
SMILESCN1CC(=O)N2C[C@H](NS(=O)(=O)c3cc4ccccc4o3)C[C@H]2C1=O
InChIInChI=1S/C16H17N3O5S/c1-18-9-14(20)19-8-11(7-12(19)16(18)21)17-25(22,23)15-6-10-4-2-3-5-13(10)24-15/h2-6,11-12,17H,7-9H2,1H3/t11-,12+/m1/s1
InChIKeyKUWYHPNENNLYDH-NEPJUHHUSA-N
XLogP0.15
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-1-benzofuran-2-sulfonamide with MolForge

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Related Compounds

N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-pyrrol-1-ylbenzamide
CID 56758393
2-(1-benzofuran-2-ylsulfonylamino)-2-cyclopropylacetic acid
CID 136533044
N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-3-fluoro-5-(2-methylpyrimidin-4-yl)benzamide
CID 169418995
N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-2-(3,4,5-trimethylpyrazol-1-yl)acetamide
CID 56749782
N-[2-[(dimethylamino)methyl]phenyl]-1-benzofuran-2-sulfonamide
CID 154864109
N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-1-benzofuran-2-sulfonamide
CID 91661760
N-(1-benzofuran-2-ylsulfonyl)-2-methylindazole-6-carboxamide
CID 167767384
N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]-1-benzofuran-2-sulfonamide
CID 99604639
N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide
CID 56757130
N-[5-chloro-2-(ethylsulfonylamino)phenyl]-1-benzofuran-2-sulfonamide
CID 67970231
2-(1-benzofuran-2-ylsulfonylamino)-3-phenylpropanoic acid
CID 154780512
3-(1-benzofuran-2-ylsulfonylamino)-3-cyclobutylbutanoic acid
CID 167903150

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-benzofuran-2-sulfonamide?
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-benzofuran-2-sulfonamide (CID 56753047) is N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-1-benzofuran-2-sulfonamide.
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-benzofuran-2-sulfonamide?
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-benzofuran-2-sulfonamide is CN1CC(=O)N2C[C@H](NS(=O)(=O)c3cc4ccccc4o3)C[C@H]2C1=O.
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-benzofuran-2-sulfonamide?
The InChIKey is KUWYHPNENNLYDH-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-18-9-14(20)19-8-11(7-12(19)16(18)21)17-25(22,23)15-6-10-4-2-3-5-13(10)24-15/h2-6,11-12,17H,7-9H2,1H3/t11-,12+/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-benzofuran-2-sulfonamide?
N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-1-benzofuran-2-sulfonamide has a molecular weight of 363.40 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-benzofuran-2-sulfonamide is sourced from PubChem (CID 56753047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).