N-[(2S,3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl]-3-fluoro-4-methoxybenzenesulfonamide

C18H18FN3O4S — CID 100703995

IUPACN-[(2S,3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H]2C[C@H]3C(=O)Nc4ccccc4N3C2)cc1F
InChIInChI=1S/C18H18FN3O4S/c1-26-17-7-6-12(9-13(17)19)27(24,25)21-11-8-16-18(23)20-14-4-2-3-5-15(14)22(16)10-11/h2-7,9,11,16,21H,8,10H2,1H3,(H,20,23)/t11-,16-/m0/s1
InChIKeyBVVJSQUQZPGFIW-ZBEGNZNMSA-N
MW391.42 g/mol
LogP1.71
Rot. Bonds4

About N-[(2S,3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl]-3-fluoro-4-methoxybenzenesulfonamide

N-[(2S,3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl]-3-fluoro-4-methoxybenzenesulfonamide (PubChem CID 100703995) has the molecular formula C18H18FN3O4S and a molecular weight of 391.42 g/mol. Its IUPAC name is N-[(2S,3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl]-3-fluoro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl]-3-fluoro-4-methoxybenzenesulfonamide
PubChem CID100703995
Molecular FormulaC18H18FN3O4S
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC NameN-[(2S,3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H]2C[C@H]3C(=O)Nc4ccccc4N3C2)cc1F
InChIInChI=1S/C18H18FN3O4S/c1-26-17-7-6-12(9-13(17)19)27(24,25)21-11-8-16-18(23)20-14-4-2-3-5-15(14)22(16)10-11/h2-7,9,11,16,21H,8,10H2,1H3,(H,20,23)/t11-,16-/m0/s1
InChIKeyBVVJSQUQZPGFIW-ZBEGNZNMSA-N
XLogP1.71
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl]-3-fluoro-4-methoxybenzenesulfonamide with MolForge

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Related Compounds

N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)-4-fluorobenzenesulfonamide
CID 73148882
3-fluoro-4-methoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685240
3-fluoro-4-methoxy-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960633
3-fluoro-4-methoxy-N-(2-methylpiperidin-4-yl)benzenesulfonamide
CID 106995675
3-fluoro-4-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982668
3-fluoro-4-methoxy-N-(1-pyridin-2-ylpyrrolidin-3-yl)benzenesulfonamide
CID 90621475
N-[(6aS,8S)-5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,4-dimethoxybenzenesulfonamide
CID 155901728
3-fluoro-4-methoxy-N-[(9S)-6-oxo-5-azaspiro[3.5]nonan-9-yl]benzenesulfonamide
CID 129353410
N-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]methanesulfonamide
CID 11942686
3,4-dimethoxy-N-pyrrolidin-3-ylbenzenesulfonamide
CID 62379889
3,4-dimethoxy-N-(5-oxo-1-phenylpyrrolidin-3-yl)benzenesulfonamide
CID 16829562
3-fluoro-4-methoxy-N-(7-oxaspiro[3.5]nonan-3-yl)benzenesulfonamide
CID 122276580

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl]-3-fluoro-4-methoxybenzenesulfonamide?
The IUPAC name of N-[(2S,3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl]-3-fluoro-4-methoxybenzenesulfonamide (CID 100703995) is N-[(2S,3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl]-3-fluoro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(2S,3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl]-3-fluoro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[(2S,3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl]-3-fluoro-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N[C@H]2C[C@H]3C(=O)Nc4ccccc4N3C2)cc1F.
What is the InChIKey of N-[(2S,3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl]-3-fluoro-4-methoxybenzenesulfonamide?
The InChIKey is BVVJSQUQZPGFIW-ZBEGNZNMSA-N. The full InChI is InChI=1S/C18H18FN3O4S/c1-26-17-7-6-12(9-13(17)19)27(24,25)21-11-8-16-18(23)20-14-4-2-3-5-15(14)22(16)10-11/h2-7,9,11,16,21H,8,10H2,1H3,(H,20,23)/t11-,16-/m0/s1.
What are the key properties of N-[(2S,3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl]-3-fluoro-4-methoxybenzenesulfonamide?
N-[(2S,3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl]-3-fluoro-4-methoxybenzenesulfonamide has a molecular weight of 391.42 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl]-3-fluoro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 100703995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).