3-[(3R,5R)-4-methylidene-5-(4-methylphenyl)sulfonyloxan-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole

C24H27NO5S2 — CID 139187981

IUPAC3-[(3R,5R)-4-methylidene-5-(4-methylphenyl)sulfonyloxan-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
SMILESC=C1[C@@H](C2=CCN(S(=O)(=O)c3ccc(C)cc3)C2)COC[C@@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H27NO5S2/c1-17-4-8-21(9-5-17)31(26,27)24-16-30-15-23(19(24)3)20-12-13-25(14-20)32(28,29)22-10-6-18(2)7-11-22/h4-12,23-24H,3,13-16H2,1-2H3/t23-,24-/m0/s1
InChIKeyDGFBTDFBIXJTFC-ZEQRLZLVSA-N
MW473.62 g/mol
LogP3.28
Rot. Bonds5

About 3-[(3R,5R)-4-methylidene-5-(4-methylphenyl)sulfonyloxan-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole

3-[(3R,5R)-4-methylidene-5-(4-methylphenyl)sulfonyloxan-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole (PubChem CID 139187981) has the molecular formula C24H27NO5S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 3-[(3R,5R)-4-methylidene-5-(4-methylphenyl)sulfonyloxan-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole.

Molecular Properties

Compound Name3-[(3R,5R)-4-methylidene-5-(4-methylphenyl)sulfonyloxan-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
PubChem CID139187981
Molecular FormulaC24H27NO5S2
Molecular Weight473.62 g/mol
Exact Mass473.13
IUPAC Name3-[(3R,5R)-4-methylidene-5-(4-methylphenyl)sulfonyloxan-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
SMILESC=C1[C@@H](C2=CCN(S(=O)(=O)c3ccc(C)cc3)C2)COC[C@@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H27NO5S2/c1-17-4-8-21(9-5-17)31(26,27)24-16-30-15-23(19(24)3)20-12-13-25(14-20)32(28,29)22-10-6-18(2)7-11-22/h4-12,23-24H,3,13-16H2,1-2H3/t23-,24-/m0/s1
InChIKeyDGFBTDFBIXJTFC-ZEQRLZLVSA-N
XLogP3.28
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[(1S,2S)-2-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]cyclopropyl]silane
CID 101388735
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene
CID 134866059
3-(3-methylbut-2-en-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 101172518
N,4-dimethyl-N-[3-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-4-yl]benzenesulfonamide
CID 177490567
(1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene
CID 12983128
3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
5-methyl-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepin-4-ol
CID 177402048
3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 86224949
1-(4-methylphenyl)sulfonyl-3-[(E)-prop-1-enyl]-2,5-dihydropyrrole
CID 153475099
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5R)-4-methylidene-5-(4-methylphenyl)sulfonyloxan-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole?
The IUPAC name of 3-[(3R,5R)-4-methylidene-5-(4-methylphenyl)sulfonyloxan-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole (CID 139187981) is 3-[(3R,5R)-4-methylidene-5-(4-methylphenyl)sulfonyloxan-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole.
What is the SMILES notation for 3-[(3R,5R)-4-methylidene-5-(4-methylphenyl)sulfonyloxan-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole?
The canonical SMILES for 3-[(3R,5R)-4-methylidene-5-(4-methylphenyl)sulfonyloxan-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole is C=C1[C@@H](C2=CCN(S(=O)(=O)c3ccc(C)cc3)C2)COC[C@@H]1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-[(3R,5R)-4-methylidene-5-(4-methylphenyl)sulfonyloxan-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole?
The InChIKey is DGFBTDFBIXJTFC-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H27NO5S2/c1-17-4-8-21(9-5-17)31(26,27)24-16-30-15-23(19(24)3)20-12-13-25(14-20)32(28,29)22-10-6-18(2)7-11-22/h4-12,23-24H,3,13-16H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of 3-[(3R,5R)-4-methylidene-5-(4-methylphenyl)sulfonyloxan-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole?
3-[(3R,5R)-4-methylidene-5-(4-methylphenyl)sulfonyloxan-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole has a molecular weight of 473.62 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5R)-4-methylidene-5-(4-methylphenyl)sulfonyloxan-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole is sourced from PubChem (CID 139187981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).