2-[1-(4-methylphenyl)sulfonyl-4-(2-phenylethenylidene)pyrrolidin-3-yl]propan-2-ol

C22H25NO3S — CID 135000596

IUPAC2-[1-(4-methylphenyl)sulfonyl-4-(2-phenylethenylidene)pyrrolidin-3-yl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)N2CC(=C=Cc3ccccc3)C(C(C)(C)O)C2)cc1
InChIInChI=1S/C22H25NO3S/c1-17-9-13-20(14-10-17)27(25,26)23-15-19(21(16-23)22(2,3)24)12-11-18-7-5-4-6-8-18/h4-11,13-14,21,24H,15-16H2,1-3H3
InChIKeyUJZTYIIJTWMRFM-UHFFFAOYSA-N
MW383.51 g/mol
LogP3.63
Rot. Bonds4

About 2-[1-(4-methylphenyl)sulfonyl-4-(2-phenylethenylidene)pyrrolidin-3-yl]propan-2-ol

2-[1-(4-methylphenyl)sulfonyl-4-(2-phenylethenylidene)pyrrolidin-3-yl]propan-2-ol (PubChem CID 135000596) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)sulfonyl-4-(2-phenylethenylidene)pyrrolidin-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)sulfonyl-4-(2-phenylethenylidene)pyrrolidin-3-yl]propan-2-ol
PubChem CID135000596
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name2-[1-(4-methylphenyl)sulfonyl-4-(2-phenylethenylidene)pyrrolidin-3-yl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)N2CC(=C=Cc3ccccc3)C(C(C)(C)O)C2)cc1
InChIInChI=1S/C22H25NO3S/c1-17-9-13-20(14-10-17)27(25,26)23-15-19(21(16-23)22(2,3)24)12-11-18-7-5-4-6-8-18/h4-11,13-14,21,24H,15-16H2,1-3H3
InChIKeyUJZTYIIJTWMRFM-UHFFFAOYSA-N
XLogP3.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-but-1-enylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol
CID 135000320
2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol
CID 101490249
(3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 177418020
(3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4-(2-methylprop-1-enyl)pyrrolidine
CID 54763073
[(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 11450753
[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 177385222
(3Z)-3-benzylidene-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11209974
(3Z)-3-benzylidene-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 135001201
(2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone
CID 155930859
5-(benzenesulfonyl)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyridine
CID 102187809
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol
CID 4784925
(3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 139089883

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)sulfonyl-4-(2-phenylethenylidene)pyrrolidin-3-yl]propan-2-ol?
The IUPAC name of 2-[1-(4-methylphenyl)sulfonyl-4-(2-phenylethenylidene)pyrrolidin-3-yl]propan-2-ol (CID 135000596) is 2-[1-(4-methylphenyl)sulfonyl-4-(2-phenylethenylidene)pyrrolidin-3-yl]propan-2-ol.
What is the SMILES notation for 2-[1-(4-methylphenyl)sulfonyl-4-(2-phenylethenylidene)pyrrolidin-3-yl]propan-2-ol?
The canonical SMILES for 2-[1-(4-methylphenyl)sulfonyl-4-(2-phenylethenylidene)pyrrolidin-3-yl]propan-2-ol is Cc1ccc(S(=O)(=O)N2CC(=C=Cc3ccccc3)C(C(C)(C)O)C2)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)sulfonyl-4-(2-phenylethenylidene)pyrrolidin-3-yl]propan-2-ol?
The InChIKey is UJZTYIIJTWMRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-17-9-13-20(14-10-17)27(25,26)23-15-19(21(16-23)22(2,3)24)12-11-18-7-5-4-6-8-18/h4-11,13-14,21,24H,15-16H2,1-3H3.
What are the key properties of 2-[1-(4-methylphenyl)sulfonyl-4-(2-phenylethenylidene)pyrrolidin-3-yl]propan-2-ol?
2-[1-(4-methylphenyl)sulfonyl-4-(2-phenylethenylidene)pyrrolidin-3-yl]propan-2-ol has a molecular weight of 383.51 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)sulfonyl-4-(2-phenylethenylidene)pyrrolidin-3-yl]propan-2-ol is sourced from PubChem (CID 135000596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).