3-(2-ethoxypropan-2-yl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine

C17H25NO3S — CID 134866859

IUPAC3-(2-ethoxypropan-2-yl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CC1C(C)(C)OCC
InChIInChI=1S/C17H25NO3S/c1-6-21-17(4,5)16-12-18(11-14(16)3)22(19,20)15-9-7-13(2)8-10-15/h7-10,16H,3,6,11-12H2,1-2,4-5H3
InChIKeyLLBCIWIRHHGHHX-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.99
Rot. Bonds5

About 3-(2-ethoxypropan-2-yl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine

3-(2-ethoxypropan-2-yl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 134866859) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 3-(2-ethoxypropan-2-yl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name3-(2-ethoxypropan-2-yl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID134866859
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name3-(2-ethoxypropan-2-yl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CC1C(C)(C)OCC
InChIInChI=1S/C17H25NO3S/c1-6-21-17(4,5)16-12-18(11-14(16)3)22(19,20)15-9-7-13(2)8-10-15/h7-10,16H,3,6,11-12H2,1-2,4-5H3
InChIKeyLLBCIWIRHHGHHX-UHFFFAOYSA-N
XLogP2.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4aR,7aS)-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine
CID 139037679
triethoxy-[(E)-[4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]methyl]silane
CID 102470760
2-[4-but-1-enylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol
CID 135000320
3-[(4-fluorophenyl)methyl]-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11739461
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol
CID 101490249
7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one
CID 72974995
(4aS,6S,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-ol
CID 11681323
(4aS,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one
CID 11681285
triethoxy-[(E)-[4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]methyl]silane
CID 101268462
(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102470768
4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane
CID 143616504

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxypropan-2-yl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 3-(2-ethoxypropan-2-yl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine (CID 134866859) is 3-(2-ethoxypropan-2-yl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 3-(2-ethoxypropan-2-yl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 3-(2-ethoxypropan-2-yl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CC1C(C)(C)OCC.
What is the InChIKey of 3-(2-ethoxypropan-2-yl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is LLBCIWIRHHGHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-6-21-17(4,5)16-12-18(11-14(16)3)22(19,20)15-9-7-13(2)8-10-15/h7-10,16H,3,6,11-12H2,1-2,4-5H3.
What are the key properties of 3-(2-ethoxypropan-2-yl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine?
3-(2-ethoxypropan-2-yl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 323.46 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxypropan-2-yl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 134866859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).