4-[[4-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine

C21H23ClFN3O3S — CID 4798136

IUPAC4-[[4-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine
SMILESO=S(=O)(c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C1CCCN21)N1CCOCC1
InChIInChI=1S/C21H23ClFN3O3S/c22-17-3-1-4-18(23)16(17)14-26-20-13-15(30(27,28)24-9-11-29-12-10-24)6-7-19(20)25-8-2-5-21(25)26/h1,3-4,6-7,13,21H,2,5,8-12,14H2
InChIKeyWLGSBXWZZWKWBT-UHFFFAOYSA-N
MW451.95 g/mol
LogP3.45
Rot. Bonds4

About 4-[[4-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine

4-[[4-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine (PubChem CID 4798136) has the molecular formula C21H23ClFN3O3S and a molecular weight of 451.95 g/mol. Its IUPAC name is 4-[[4-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine.

Molecular Properties

Compound Name4-[[4-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine
PubChem CID4798136
Molecular FormulaC21H23ClFN3O3S
Molecular Weight451.95 g/mol
Exact Mass451.11
IUPAC Name4-[[4-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine
SMILESO=S(=O)(c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C1CCCN21)N1CCOCC1
InChIInChI=1S/C21H23ClFN3O3S/c22-17-3-1-4-18(23)16(17)14-26-20-13-15(30(27,28)24-9-11-29-12-10-24)6-7-19(20)25-8-2-5-21(25)26/h1,3-4,6-7,13,21H,2,5,8-12,14H2
InChIKeyWLGSBXWZZWKWBT-UHFFFAOYSA-N
XLogP3.45
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-[(2,4-dimethylphenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine
CID 4798169
4-[[3-[(2,6-difluorophenyl)methyl]-1-ethyl-2-methyl-2H-benzimidazol-5-yl]sulfonyl]morpholine
CID 5240750
4-[(4-cyclohexyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl)sulfonyl]morpholine
CID 4883999
4-[[(3aS)-4-[(1R)-1-(4-methylphenyl)ethyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine
CID 11922959
(3aR)-5-[(4-methylphenyl)methyl]-7-morpholin-4-ylsulfonyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
CID 40783232
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)piperidine-4-carboxamide
CID 43910041
3-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
CID 4979784
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonylbenzamide
CID 30278785
1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 8747347
(3S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-morpholin-4-ylpiperidin-2-one
CID 95990935
5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile
CID 3712130
4-[3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-morpholin-4-ylsulfonylbenzimidazol-1-yl]propyl]morpholine
CID 46096215

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine?
The IUPAC name of 4-[[4-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine (CID 4798136) is 4-[[4-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine.
What is the SMILES notation for 4-[[4-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine?
The canonical SMILES for 4-[[4-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine is O=S(=O)(c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C1CCCN21)N1CCOCC1.
What is the InChIKey of 4-[[4-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine?
The InChIKey is WLGSBXWZZWKWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O3S/c22-17-3-1-4-18(23)16(17)14-26-20-13-15(30(27,28)24-9-11-29-12-10-24)6-7-19(20)25-8-2-5-21(25)26/h1,3-4,6-7,13,21H,2,5,8-12,14H2.
What are the key properties of 4-[[4-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine?
4-[[4-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine has a molecular weight of 451.95 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine is sourced from PubChem (CID 4798136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).