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

C23H29N3O3S — CID 4798169

IUPAC4-[[4-[(2,4-dimethylphenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine
SMILESCc1ccc(CN2c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC32)c(C)c1
InChIInChI=1S/C23H29N3O3S/c1-17-5-6-19(18(2)14-17)16-26-22-15-20(30(27,28)24-10-12-29-13-11-24)7-8-21(22)25-9-3-4-23(25)26/h5-8,14-15,23H,3-4,9-13,16H2,1-2H3
InChIKeyUHHIZJMMGZIYFO-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.27
Rot. Bonds4

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

4-[[4-[(2,4-dimethylphenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine (PubChem CID 4798169) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 4-[[4-[(2,4-dimethylphenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine.

Molecular Properties

Compound Name4-[[4-[(2,4-dimethylphenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine
PubChem CID4798169
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name4-[[4-[(2,4-dimethylphenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine
SMILESCc1ccc(CN2c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC32)c(C)c1
InChIInChI=1S/C23H29N3O3S/c1-17-5-6-19(18(2)14-17)16-26-22-15-20(30(27,28)24-10-12-29-13-11-24)7-8-21(22)25-9-3-4-23(25)26/h5-8,14-15,23H,3-4,9-13,16H2,1-2H3
InChIKeyUHHIZJMMGZIYFO-UHFFFAOYSA-N
XLogP3.27
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine
CID 4798136
4-[[(3aS)-4-[(1R)-1-(4-methylphenyl)ethyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine
CID 11922959
4-[(4-cyclohexyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl)sulfonyl]morpholine
CID 4883999
(3aR)-5-[(4-methylphenyl)methyl]-7-morpholin-4-ylsulfonyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
CID 40783232
2-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 33045453
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
(1R,18R)-5,14-bis-(4-methylphenyl)sulfonyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosane
CID 155638344
N-[(2,4-dimethylphenyl)methyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 55582668
1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione
CID 9279985
(2,5-dimethylphenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 16543802
N-(2,5-dimethylphenyl)-5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzamide
CID 26909307

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,4-dimethylphenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine?
The IUPAC name of 4-[[4-[(2,4-dimethylphenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine (CID 4798169) is 4-[[4-[(2,4-dimethylphenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine.
What is the SMILES notation for 4-[[4-[(2,4-dimethylphenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine?
The canonical SMILES for 4-[[4-[(2,4-dimethylphenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine is Cc1ccc(CN2c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC32)c(C)c1.
What is the InChIKey of 4-[[4-[(2,4-dimethylphenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine?
The InChIKey is UHHIZJMMGZIYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-17-5-6-19(18(2)14-17)16-26-22-15-20(30(27,28)24-10-12-29-13-11-24)7-8-21(22)25-9-3-4-23(25)26/h5-8,14-15,23H,3-4,9-13,16H2,1-2H3.
What are the key properties of 4-[[4-[(2,4-dimethylphenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine?
4-[[4-[(2,4-dimethylphenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine has a molecular weight of 427.57 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,4-dimethylphenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine is sourced from PubChem (CID 4798169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).