4-[[(3aS)-4-[(1R)-1-(4-methylphenyl)ethyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine

C23H29N3O3S — CID 11922959

IUPAC4-[[(3aS)-4-[(1R)-1-(4-methylphenyl)ethyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine
SMILESCc1ccc([C@@H](C)N2c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCC[C@@H]32)cc1
InChIInChI=1S/C23H29N3O3S/c1-17-5-7-19(8-6-17)18(2)26-22-16-20(30(27,28)24-12-14-29-15-13-24)9-10-21(22)25-11-3-4-23(25)26/h5-10,16,18,23H,3-4,11-15H2,1-2H3/t18-,23+/m1/s1
InChIKeyCKBLYSLKUICESQ-JPYJTQIMSA-N
MW427.57 g/mol
LogP3.52
Rot. Bonds4

About 4-[[(3aS)-4-[(1R)-1-(4-methylphenyl)ethyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine

4-[[(3aS)-4-[(1R)-1-(4-methylphenyl)ethyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine (PubChem CID 11922959) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 4-[[(3aS)-4-[(1R)-1-(4-methylphenyl)ethyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine.

Molecular Properties

Compound Name4-[[(3aS)-4-[(1R)-1-(4-methylphenyl)ethyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine
PubChem CID11922959
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name4-[[(3aS)-4-[(1R)-1-(4-methylphenyl)ethyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine
SMILESCc1ccc([C@@H](C)N2c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCC[C@@H]32)cc1
InChIInChI=1S/C23H29N3O3S/c1-17-5-7-19(8-6-17)18(2)26-22-16-20(30(27,28)24-12-14-29-15-13-24)9-10-21(22)25-11-3-4-23(25)26/h5-10,16,18,23H,3-4,11-15H2,1-2H3/t18-,23+/m1/s1
InChIKeyCKBLYSLKUICESQ-JPYJTQIMSA-N
XLogP3.52
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 ≤ 53.52
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-[(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
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
(1R,18R)-5,14-bis-(4-methylphenyl)sulfonyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosane
CID 155638344
4-[[4-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine
CID 4798136
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane
CID 10839404
4-(4-methylphenyl)sulfonyl-1,4,7-oxadiazonane
CID 11098087
4,7,10,19-tetrakis-(4-methylphenyl)sulfonyl-1,13-dioxa-4,7,10,16,19,22-hexazacyclotetracosane
CID 15094039
4-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylmorpholine
CID 43001051
2-(4-morpholin-4-ylsulfonylphenyl)propanoic acid
CID 57373716

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS)-4-[(1R)-1-(4-methylphenyl)ethyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine?
The IUPAC name of 4-[[(3aS)-4-[(1R)-1-(4-methylphenyl)ethyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine (CID 11922959) is 4-[[(3aS)-4-[(1R)-1-(4-methylphenyl)ethyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine.
What is the SMILES notation for 4-[[(3aS)-4-[(1R)-1-(4-methylphenyl)ethyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine?
The canonical SMILES for 4-[[(3aS)-4-[(1R)-1-(4-methylphenyl)ethyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine is Cc1ccc([C@@H](C)N2c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCC[C@@H]32)cc1.
What is the InChIKey of 4-[[(3aS)-4-[(1R)-1-(4-methylphenyl)ethyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine?
The InChIKey is CKBLYSLKUICESQ-JPYJTQIMSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-17-5-7-19(8-6-17)18(2)26-22-16-20(30(27,28)24-12-14-29-15-13-24)9-10-21(22)25-11-3-4-23(25)26/h5-10,16,18,23H,3-4,11-15H2,1-2H3/t18-,23+/m1/s1.
What are the key properties of 4-[[(3aS)-4-[(1R)-1-(4-methylphenyl)ethyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine?
4-[[(3aS)-4-[(1R)-1-(4-methylphenyl)ethyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine has a molecular weight of 427.57 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS)-4-[(1R)-1-(4-methylphenyl)ethyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine is sourced from PubChem (CID 11922959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).