N-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide

C17H19ClFN3O4S — CID 53179816

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide
SMILESCOCCN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3Cl)cc2C1=O
InChIInChI=1S/C17H19ClFN3O4S/c1-26-7-6-21-4-5-22-11-14(9-16(22)17(21)23)27(24,25)20-10-12-2-3-13(19)8-15(12)18/h2-3,8-9,11,20H,4-7,10H2,1H3
InChIKeyXAAINYGOWMAUHZ-UHFFFAOYSA-N
MW415.87 g/mol
LogP1.86
Rot. Bonds7

About N-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide

N-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide (PubChem CID 53179816) has the molecular formula C17H19ClFN3O4S and a molecular weight of 415.87 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide
PubChem CID53179816
Molecular FormulaC17H19ClFN3O4S
Molecular Weight415.87 g/mol
Exact Mass415.08
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide
SMILESCOCCN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3Cl)cc2C1=O
InChIInChI=1S/C17H19ClFN3O4S/c1-26-7-6-21-4-5-22-11-14(9-16(22)17(21)23)27(24,25)20-10-12-2-3-13(19)8-15(12)18/h2-3,8-9,11,20H,4-7,10H2,1H3
InChIKeyXAAINYGOWMAUHZ-UHFFFAOYSA-N
XLogP1.86
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-2-methylphenyl)-1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxamide
CID 16034620
2-{N-[(2-chlorophenyl)methyl]-2-(1,1,3-trioxo-1lambda,2-benzothiazol-2-yl)acetamido}-N-(oxolan-2-ylmethyl)-2-(pyridin-2-yl)acetamide
CID 3192400
4-(Azepane-1-sulfonyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1H-pyrrole-2-carboxamide
CID 16029068
N-[(4-Chlorophenyl)methyl]-1-methyl-4-(piperidine-1-sulfonyl)-1H-pyrrole-2-carboxamide
CID 16029229
N-(2,6-Dimethylphenyl)-1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxamide
CID 16572567
N-(3-fluoro-4-methylphenyl)-1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxamide
CID 17429903
N-[(2-Chlorophenyl)methyl]-1-methyl-4-(pyrrolidine-1-sulfonyl)-1H-pyrrole-2-carboxamide
CID 22518959
N-(3-Chlorophenyl)-1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxamide
CID 22519047
1-methyl-4-morpholin-4-ylsulfonyl-N-(2-phenylethyl)pyrrole-2-carboxamide
CID 22519089
1-methyl-N-[2-(4-methylphenyl)ethyl]-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 22519090
N-(4-chlorobenzyl)-1-methyl-4-morpholinosulfonyl-pyrrole-2-carboxamide
CID 22519130
N-{[4-(dimethylamino)phenyl]methyl}-1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxamide
CID 22519131

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide (CID 53179816) is N-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide is COCCN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3Cl)cc2C1=O.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide?
The InChIKey is XAAINYGOWMAUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O4S/c1-26-7-6-21-4-5-22-11-14(9-16(22)17(21)23)27(24,25)20-10-12-2-3-13(19)8-15(12)18/h2-3,8-9,11,20H,4-7,10H2,1H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide?
N-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide has a molecular weight of 415.87 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide is sourced from PubChem (CID 53179816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).