N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

C16H22N4O4S — CID 56756136

IUPACN-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCN1CCN2C[C@@H](NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)C[C@H]2C1
InChIInChI=1S/C16H22N4O4S/c1-19-4-5-20-8-11(6-12(20)9-19)18-25(22,23)13-2-3-15-14(7-13)17-16(21)10-24-15/h2-3,7,11-12,18H,4-6,8-10H2,1H3,(H,17,21)/t11-,12-/m0/s1
InChIKeyJYYPADUHRSMYCN-RYUDHWBXSA-N
MW366.44 g/mol
LogP-0.32
Rot. Bonds3

About N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 56756136) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID56756136
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC NameN-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCN1CCN2C[C@@H](NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)C[C@H]2C1
InChIInChI=1S/C16H22N4O4S/c1-19-4-5-20-8-11(6-12(20)9-19)18-25(22,23)13-2-3-15-14(7-13)17-16(21)10-24-15/h2-3,7,11-12,18H,4-6,8-10H2,1H3,(H,17,21)/t11-,12-/m0/s1
InChIKeyJYYPADUHRSMYCN-RYUDHWBXSA-N
XLogP-0.32
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

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CID 162630443
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 55520811
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 33346649
N-(2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)methanesulfonamide
CID 155419856
(E)-N-hydroxy-3-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]piperidin-1-yl]phenyl]prop-2-enamide
CID 122513871
6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548280
6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 22548236
N-[(3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 137340416
N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43606655
6-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075521

Frequently Asked Questions

What is the IUPAC name of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (CID 56756136) is N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is CN1CCN2C[C@@H](NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)C[C@H]2C1.
What is the InChIKey of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is JYYPADUHRSMYCN-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-19-4-5-20-8-11(6-12(20)9-19)18-25(22,23)13-2-3-15-14(7-13)17-16(21)10-24-15/h2-3,7,11-12,18H,4-6,8-10H2,1H3,(H,17,21)/t11-,12-/m0/s1.
What are the key properties of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 366.44 g/mol, XLogP of -0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 56756136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).