2-[4-but-1-enylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol

C18H25NO3S — CID 135000320

IUPAC2-[4-but-1-enylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol
SMILESCCC=C=C1CN(S(=O)(=O)c2ccc(C)cc2)CC1C(C)(C)O
InChIInChI=1S/C18H25NO3S/c1-5-6-7-15-12-19(13-17(15)18(3,4)20)23(21,22)16-10-8-14(2)9-11-16/h6,8-11,17,20H,5,12-13H2,1-4H3
InChIKeyHAXKUWPBKOCJAG-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.88
Rot. Bonds4

About 2-[4-but-1-enylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol

2-[4-but-1-enylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol (PubChem CID 135000320) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-[4-but-1-enylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[4-but-1-enylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol
PubChem CID135000320
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name2-[4-but-1-enylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol
SMILESCCC=C=C1CN(S(=O)(=O)c2ccc(C)cc2)CC1C(C)(C)O
InChIInChI=1S/C18H25NO3S/c1-5-6-7-15-12-19(13-17(15)18(3,4)20)23(21,22)16-10-8-14(2)9-11-16/h6,8-11,17,20H,5,12-13H2,1-4H3
InChIKeyHAXKUWPBKOCJAG-UHFFFAOYSA-N
XLogP2.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-methylphenyl)sulfonyl-4-(2-phenylethenylidene)pyrrolidin-3-yl]propan-2-ol
CID 135000596
2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol
CID 101490249
3-(2-ethoxypropan-2-yl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
CID 134866859
(3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 139089883
(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102470768
(3Z)-3-benzylidene-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 135001201
triethoxy-[(E)-[4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]methyl]silane
CID 102470760
(3Z)-3-(cyclopropylmethylidene)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 134847900
4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane
CID 143616504
(1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene
CID 12983128
3-ethenyl-5-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 102224159
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622

Frequently Asked Questions

What is the IUPAC name of 2-[4-but-1-enylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol?
The IUPAC name of 2-[4-but-1-enylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol (CID 135000320) is 2-[4-but-1-enylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol.
What is the SMILES notation for 2-[4-but-1-enylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol?
The canonical SMILES for 2-[4-but-1-enylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol is CCC=C=C1CN(S(=O)(=O)c2ccc(C)cc2)CC1C(C)(C)O.
What is the InChIKey of 2-[4-but-1-enylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol?
The InChIKey is HAXKUWPBKOCJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-5-6-7-15-12-19(13-17(15)18(3,4)20)23(21,22)16-10-8-14(2)9-11-16/h6,8-11,17,20H,5,12-13H2,1-4H3.
What are the key properties of 2-[4-but-1-enylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol?
2-[4-but-1-enylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol has a molecular weight of 335.47 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-but-1-enylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol is sourced from PubChem (CID 135000320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).