[(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol

C19H21NO3S — CID 11450753

IUPAC[(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2C/C(=C/c3ccccc3)C(CO)C2)cc1
InChIInChI=1S/C19H21NO3S/c1-15-7-9-19(10-8-15)24(22,23)20-12-17(18(13-20)14-21)11-16-5-3-2-4-6-16/h2-11,18,21H,12-14H2,1H3/b17-11-
InChIKeyGMIVDFQFOCTPBJ-BOPFTXTBSA-N
MW343.45 g/mol
LogP2.69
Rot. Bonds4

About [(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol

[(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol (PubChem CID 11450753) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is [(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
PubChem CID11450753
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name[(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2C/C(=C/c3ccccc3)C(CO)C2)cc1
InChIInChI=1S/C19H21NO3S/c1-15-7-9-19(10-8-15)24(22,23)20-12-17(18(13-20)14-21)11-16-5-3-2-4-6-16/h2-11,18,21H,12-14H2,1H3/b17-11-
InChIKeyGMIVDFQFOCTPBJ-BOPFTXTBSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 177385222
(3Z)-3-benzylidene-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 135001201
(3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4-(2-methylprop-1-enyl)pyrrolidine
CID 54763073
(3Z)-3-benzylidene-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11209974
2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol
CID 101490249
[(4E)-4-(bromomethylidene)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 102361277
(3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 177418020
(3E,4R)-1-(benzenesulfonyl)-3-benzylidene-4-[(E)-prop-1-enyl]pyrrolidine
CID 177423919
(4Z)-1-(4-methylphenyl)sulfonyl-3-(2-methylprop-1-enyl)-4-(naphthalen-2-ylmethylidene)pyrrolidine
CID 54763074
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(3S,4S,5R)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-ol
CID 141152631
(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102470768

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol?
The IUPAC name of [(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol (CID 11450753) is [(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol?
The canonical SMILES for [(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol is Cc1ccc(S(=O)(=O)N2C/C(=C/c3ccccc3)C(CO)C2)cc1.
What is the InChIKey of [(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol?
The InChIKey is GMIVDFQFOCTPBJ-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-15-7-9-19(10-8-15)24(22,23)20-12-17(18(13-20)14-21)11-16-5-3-2-4-6-16/h2-11,18,21H,12-14H2,1H3/b17-11-.
What are the key properties of [(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol?
[(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol has a molecular weight of 343.45 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 11450753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).