[(6S,8aS)-5,5,7-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrol-4-yl] acetate

C27H31NO4S — CID 122394104

IUPAC[(6S,8aS)-5,5,7-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrol-4-yl] acetate
SMILESCC(=O)OC1=C2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]2C=C(C)[C@@H](c2ccccc2)C1(C)C
InChIInChI=1S/C27H31NO4S/c1-18-11-13-23(14-12-18)33(30,31)28-16-22-15-19(2)25(21-9-7-6-8-10-21)27(4,5)26(24(22)17-28)32-20(3)29/h6-15,22,25H,16-17H2,1-5H3/t22-,25+/m1/s1
InChIKeySHJKEZNWMGSFKW-RDGATRHJSA-N
MW465.62 g/mol
LogP5.20
Rot. Bonds4

About [(6S,8aS)-5,5,7-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrol-4-yl] acetate

[(6S,8aS)-5,5,7-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrol-4-yl] acetate (PubChem CID 122394104) has the molecular formula C27H31NO4S and a molecular weight of 465.62 g/mol. Its IUPAC name is [(6S,8aS)-5,5,7-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrol-4-yl] acetate.

Molecular Properties

Compound Name[(6S,8aS)-5,5,7-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrol-4-yl] acetate
PubChem CID122394104
Molecular FormulaC27H31NO4S
Molecular Weight465.62 g/mol
Exact Mass465.20
IUPAC Name[(6S,8aS)-5,5,7-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrol-4-yl] acetate
SMILESCC(=O)OC1=C2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]2C=C(C)[C@@H](c2ccccc2)C1(C)C
InChIInChI=1S/C27H31NO4S/c1-18-11-13-23(14-12-18)33(30,31)28-16-22-15-19(2)25(21-9-7-6-8-10-21)27(4,5)26(24(22)17-28)32-20(3)29/h6-15,22,25H,16-17H2,1-5H3/t22-,25+/m1/s1
InChIKeySHJKEZNWMGSFKW-RDGATRHJSA-N
XLogP5.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(6S,8aS)-7-hexyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[1,3,6,8a-tetrahydrocyclohepta[c]pyrrole-5,1'-cyclopentane]-4-yl] acetate
CID 122394109
(3aS,6S)-4,4-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,6-tetrahydropyrano[3,4-c]pyrrole
CID 135054485
methyl (5R,7aS)-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7a-tetrahydroisoindole-5-carboxylate
CID 11133337
[(1R,5R)-8-benzyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.1.01,5]dec-8-en-9-yl] acetate
CID 177467500
2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
(3R,5R)-3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine
CID 71477070
(4R)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 132567914
1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone
CID 139093823
4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole
CID 54671505
3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexane-1-carbaldehyde
CID 162367534
[4-[5-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-2,3-dihydropyrazin-2-yl]phenyl] acetate
CID 162406802
5,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrole
CID 101471603

Frequently Asked Questions

What is the IUPAC name of [(6S,8aS)-5,5,7-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrol-4-yl] acetate?
The IUPAC name of [(6S,8aS)-5,5,7-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrol-4-yl] acetate (CID 122394104) is [(6S,8aS)-5,5,7-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrol-4-yl] acetate.
What is the SMILES notation for [(6S,8aS)-5,5,7-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrol-4-yl] acetate?
The canonical SMILES for [(6S,8aS)-5,5,7-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrol-4-yl] acetate is CC(=O)OC1=C2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]2C=C(C)[C@@H](c2ccccc2)C1(C)C.
What is the InChIKey of [(6S,8aS)-5,5,7-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrol-4-yl] acetate?
The InChIKey is SHJKEZNWMGSFKW-RDGATRHJSA-N. The full InChI is InChI=1S/C27H31NO4S/c1-18-11-13-23(14-12-18)33(30,31)28-16-22-15-19(2)25(21-9-7-6-8-10-21)27(4,5)26(24(22)17-28)32-20(3)29/h6-15,22,25H,16-17H2,1-5H3/t22-,25+/m1/s1.
What are the key properties of [(6S,8aS)-5,5,7-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrol-4-yl] acetate?
[(6S,8aS)-5,5,7-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrol-4-yl] acetate has a molecular weight of 465.62 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8aS)-5,5,7-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrol-4-yl] acetate is sourced from PubChem (CID 122394104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).