1-(4-methylphenyl)sulfonyl-3,3-diphenyl-2,3a,4,5,6,8a-hexahydrocyclohepta[b]pyrrole

C28H29NO2S — CID 135007622

IUPAC1-(4-methylphenyl)sulfonyl-3,3-diphenyl-2,3a,4,5,6,8a-hexahydrocyclohepta[b]pyrrole
SMILESCc1ccc(S(=O)(=O)N2CC(c3ccccc3)(c3ccccc3)C3CCCC=CC32)cc1
InChIInChI=1S/C28H29NO2S/c1-22-17-19-25(20-18-22)32(30,31)29-21-28(23-11-5-2-6-12-23,24-13-7-3-8-14-24)26-15-9-4-10-16-27(26)29/h2-3,5-8,10-14,16-20,26-27H,4,9,15,21H2,1H3
InChIKeyRHUCFWKEWQPMDT-UHFFFAOYSA-N
MW443.61 g/mol
LogP5.71
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-3,3-diphenyl-2,3a,4,5,6,8a-hexahydrocyclohepta[b]pyrrole

1-(4-methylphenyl)sulfonyl-3,3-diphenyl-2,3a,4,5,6,8a-hexahydrocyclohepta[b]pyrrole (PubChem CID 135007622) has the molecular formula C28H29NO2S and a molecular weight of 443.61 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3,3-diphenyl-2,3a,4,5,6,8a-hexahydrocyclohepta[b]pyrrole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3,3-diphenyl-2,3a,4,5,6,8a-hexahydrocyclohepta[b]pyrrole
PubChem CID135007622
Molecular FormulaC28H29NO2S
Molecular Weight443.61 g/mol
Exact Mass443.19
IUPAC Name1-(4-methylphenyl)sulfonyl-3,3-diphenyl-2,3a,4,5,6,8a-hexahydrocyclohepta[b]pyrrole
SMILESCc1ccc(S(=O)(=O)N2CC(c3ccccc3)(c3ccccc3)C3CCCC=CC32)cc1
InChIInChI=1S/C28H29NO2S/c1-22-17-19-25(20-18-22)32(30,31)29-21-28(23-11-5-2-6-12-23,24-13-7-3-8-14-24)26-15-9-4-10-16-27(26)29/h2-3,5-8,10-14,16-20,26-27H,4,9,15,21H2,1H3
InChIKeyRHUCFWKEWQPMDT-UHFFFAOYSA-N
XLogP5.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.61
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aS)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-3a,4,5,7a-tetrahydro-2H-indole
CID 101469434
1-(4-methylphenyl)sulfonyl-7-phenyl-2,3,4,7-tetrahydroazepine
CID 101056783
(1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane
CID 122216426
(3aR,8aS)-3-(4-methylphenyl)sulfonyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]oxazol-2-one
CID 101064112
(2R)-1-(4-methylphenyl)sulfonyl-4,4-diphenyl-2-propan-2-ylpyrrolidine
CID 134848112
gold(1+);2-methanidyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine;triphenylphosphane
CID 135008281
2-ethenyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 77140020
2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102531052
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinoline
CID 57155076
2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 164678390
2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102221375

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3,3-diphenyl-2,3a,4,5,6,8a-hexahydrocyclohepta[b]pyrrole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3,3-diphenyl-2,3a,4,5,6,8a-hexahydrocyclohepta[b]pyrrole (CID 135007622) is 1-(4-methylphenyl)sulfonyl-3,3-diphenyl-2,3a,4,5,6,8a-hexahydrocyclohepta[b]pyrrole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3,3-diphenyl-2,3a,4,5,6,8a-hexahydrocyclohepta[b]pyrrole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3,3-diphenyl-2,3a,4,5,6,8a-hexahydrocyclohepta[b]pyrrole is Cc1ccc(S(=O)(=O)N2CC(c3ccccc3)(c3ccccc3)C3CCCC=CC32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3,3-diphenyl-2,3a,4,5,6,8a-hexahydrocyclohepta[b]pyrrole?
The InChIKey is RHUCFWKEWQPMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO2S/c1-22-17-19-25(20-18-22)32(30,31)29-21-28(23-11-5-2-6-12-23,24-13-7-3-8-14-24)26-15-9-4-10-16-27(26)29/h2-3,5-8,10-14,16-20,26-27H,4,9,15,21H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3,3-diphenyl-2,3a,4,5,6,8a-hexahydrocyclohepta[b]pyrrole?
1-(4-methylphenyl)sulfonyl-3,3-diphenyl-2,3a,4,5,6,8a-hexahydrocyclohepta[b]pyrrole has a molecular weight of 443.61 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3,3-diphenyl-2,3a,4,5,6,8a-hexahydrocyclohepta[b]pyrrole is sourced from PubChem (CID 135007622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).