5,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrole

C18H23NO2S — CID 101471603

IUPAC5,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrole
SMILESCc1ccc(S(=O)(=O)N2CC3=CC(C)(C)CC=CC3C2)cc1
InChIInChI=1S/C18H23NO2S/c1-14-6-8-17(9-7-14)22(20,21)19-12-15-5-4-10-18(2,3)11-16(15)13-19/h4-9,11,15H,10,12-13H2,1-3H3
InChIKeyIDDLUBJVDQRIHQ-UHFFFAOYSA-N
MW317.45 g/mol
LogP3.53
Rot. Bonds2

About 5,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrole

5,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrole (PubChem CID 101471603) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is 5,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrole.

Molecular Properties

Compound Name5,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrole
PubChem CID101471603
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name5,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrole
SMILESCc1ccc(S(=O)(=O)N2CC3=CC(C)(C)CC=CC3C2)cc1
InChIInChI=1S/C18H23NO2S/c1-14-6-8-17(9-7-14)22(20,21)19-12-15-5-4-10-18(2,3)11-16(15)13-19/h4-9,11,15H,10,12-13H2,1-3H3
InChIKeyIDDLUBJVDQRIHQ-UHFFFAOYSA-N
XLogP3.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.53
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

(1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene
CID 12983128
(6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 10869583
(3aS,6S)-4,4-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,6-tetrahydropyrano[3,4-c]pyrrole
CID 135054485
4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane
CID 143616504
6-(4-methylphenyl)sulfonyl-6-azatricyclo[5.3.0.01,5]deca-3,8-diene
CID 171935489
(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one
CID 122233234
(3aR)-8-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]pyrrole
CID 102481464
5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-one
CID 13015124
(5Z,7S)-7-methyl-1-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-2H-azocine
CID 102048950
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
CID 140937929

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrole?
The IUPAC name of 5,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrole (CID 101471603) is 5,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrole.
What is the SMILES notation for 5,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrole?
The canonical SMILES for 5,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrole is Cc1ccc(S(=O)(=O)N2CC3=CC(C)(C)CC=CC3C2)cc1.
What is the InChIKey of 5,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrole?
The InChIKey is IDDLUBJVDQRIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-14-6-8-17(9-7-14)22(20,21)19-12-15-5-4-10-18(2,3)11-16(15)13-19/h4-9,11,15H,10,12-13H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrole?
5,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrole has a molecular weight of 317.45 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrole is sourced from PubChem (CID 101471603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).