4-(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl)-N-ethylbenzenesulfonamide

C21H27ClN4O3S — CID 59054097

IUPAC4-(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl)-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)c2ccc(Cl)n2CCN3C)cc1
InChIInChI=1S/C21H27ClN4O3S/c1-3-23-30(28,29)17-6-4-16(5-7-17)20(27)25-12-10-21(11-13-25)18-8-9-19(22)26(18)15-14-24(21)2/h4-9,23H,3,10-15H2,1-2H3
InChIKeyJBIWBRIEHVTTLP-UHFFFAOYSA-N
MW450.99 g/mol
LogP2.52
Rot. Bonds4

About 4-(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl)-N-ethylbenzenesulfonamide

4-(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl)-N-ethylbenzenesulfonamide (PubChem CID 59054097) has the molecular formula C21H27ClN4O3S and a molecular weight of 450.99 g/mol. Its IUPAC name is 4-(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl)-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl)-N-ethylbenzenesulfonamide
PubChem CID59054097
Molecular FormulaC21H27ClN4O3S
Molecular Weight450.99 g/mol
Exact Mass450.15
IUPAC Name4-(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl)-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)c2ccc(Cl)n2CCN3C)cc1
InChIInChI=1S/C21H27ClN4O3S/c1-3-23-30(28,29)17-6-4-16(5-7-17)20(27)25-12-10-21(11-13-25)18-8-9-19(22)26(18)15-14-24(21)2/h4-9,23H,3,10-15H2,1-2H3
InChIKeyJBIWBRIEHVTTLP-UHFFFAOYSA-N
XLogP2.52
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-pentylphenyl)methanone
CID 59054029
N-ethyl-4-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 32771990
N-ethyl-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 56534024
4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 79406673
4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-ethylbenzenesulfonamide
CID 136581329
N-ethyl-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 9226582
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-ethylbenzenesulfonamide
CID 9295225
N-pentyl-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109059171
4-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 3641567
4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-ethylbenzenesulfonamide
CID 55956481
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 107160093
N-(2-methylpropyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109058905

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl)-N-ethylbenzenesulfonamide?
The IUPAC name of 4-(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl)-N-ethylbenzenesulfonamide (CID 59054097) is 4-(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl)-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl)-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl)-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)c2ccc(Cl)n2CCN3C)cc1.
What is the InChIKey of 4-(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl)-N-ethylbenzenesulfonamide?
The InChIKey is JBIWBRIEHVTTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3S/c1-3-23-30(28,29)17-6-4-16(5-7-17)20(27)25-12-10-21(11-13-25)18-8-9-19(22)26(18)15-14-24(21)2/h4-9,23H,3,10-15H2,1-2H3.
What are the key properties of 4-(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl)-N-ethylbenzenesulfonamide?
4-(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl)-N-ethylbenzenesulfonamide has a molecular weight of 450.99 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl)-N-ethylbenzenesulfonamide is sourced from PubChem (CID 59054097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).