(7aS)-2-(4-methylphenyl)sulfonyl-6,6-diphenyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole

C25H26N2O2S — CID 102593211

IUPAC(7aS)-2-(4-methylphenyl)sulfonyl-6,6-diphenyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CC(c4ccccc4)(c4ccccc4)CN3C2)cc1
InChIInChI=1S/C25H26N2O2S/c1-20-12-14-24(15-13-20)30(28,29)27-17-23-16-25(18-26(23)19-27,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,23H,16-19H2,1H3/t23-/m0/s1
InChIKeyLKVBBEJQCQELEO-QHCPKHFHSA-N
MW418.56 g/mol
LogP4.02
Rot. Bonds4

About (7aS)-2-(4-methylphenyl)sulfonyl-6,6-diphenyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole

(7aS)-2-(4-methylphenyl)sulfonyl-6,6-diphenyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole (PubChem CID 102593211) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is (7aS)-2-(4-methylphenyl)sulfonyl-6,6-diphenyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole.

Molecular Properties

Compound Name(7aS)-2-(4-methylphenyl)sulfonyl-6,6-diphenyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole
PubChem CID102593211
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name(7aS)-2-(4-methylphenyl)sulfonyl-6,6-diphenyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CC(c4ccccc4)(c4ccccc4)CN3C2)cc1
InChIInChI=1S/C25H26N2O2S/c1-20-12-14-24(15-13-20)30(28,29)27-17-23-16-25(18-26(23)19-27,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,23H,16-19H2,1H3/t23-/m0/s1
InChIKeyLKVBBEJQCQELEO-QHCPKHFHSA-N
XLogP4.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(4-methylphenyl)sulfonyl-4,4-diphenyl-2-propan-2-ylpyrrolidine
CID 134848112
2-ethenyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 77140020
2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102531052
(1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 134928061
2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102221375
gold(1+);2-methanidyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine;triphenylphosphane
CID 135008281
1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone
CID 139093823
(3R,5R)-3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine
CID 71477070
(4R)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992661
3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992751
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
methyl (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate
CID 15386103

Frequently Asked Questions

What is the IUPAC name of (7aS)-2-(4-methylphenyl)sulfonyl-6,6-diphenyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole?
The IUPAC name of (7aS)-2-(4-methylphenyl)sulfonyl-6,6-diphenyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole (CID 102593211) is (7aS)-2-(4-methylphenyl)sulfonyl-6,6-diphenyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole.
What is the SMILES notation for (7aS)-2-(4-methylphenyl)sulfonyl-6,6-diphenyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole?
The canonical SMILES for (7aS)-2-(4-methylphenyl)sulfonyl-6,6-diphenyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole is Cc1ccc(S(=O)(=O)N2C[C@@H]3CC(c4ccccc4)(c4ccccc4)CN3C2)cc1.
What is the InChIKey of (7aS)-2-(4-methylphenyl)sulfonyl-6,6-diphenyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole?
The InChIKey is LKVBBEJQCQELEO-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-20-12-14-24(15-13-20)30(28,29)27-17-23-16-25(18-26(23)19-27,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,23H,16-19H2,1H3/t23-/m0/s1.
What are the key properties of (7aS)-2-(4-methylphenyl)sulfonyl-6,6-diphenyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole?
(7aS)-2-(4-methylphenyl)sulfonyl-6,6-diphenyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole has a molecular weight of 418.56 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-(4-methylphenyl)sulfonyl-6,6-diphenyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole is sourced from PubChem (CID 102593211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).