2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol

C21H25NO3S — CID 101490249

IUPAC2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)N2C/C(=C\c3ccccc3)C(C(C)(C)O)C2)cc1
InChIInChI=1S/C21H25NO3S/c1-16-9-11-19(12-10-16)26(24,25)22-14-18(20(15-22)21(2,3)23)13-17-7-5-4-6-8-17/h4-13,20,23H,14-15H2,1-3H3/b18-13+
InChIKeyHWEXKRMNASXFSD-QGOAFFKASA-N
MW371.50 g/mol
LogP3.47
Rot. Bonds4

About 2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol

2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol (PubChem CID 101490249) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol
PubChem CID101490249
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)N2C/C(=C\c3ccccc3)C(C(C)(C)O)C2)cc1
InChIInChI=1S/C21H25NO3S/c1-16-9-11-19(12-10-16)26(24,25)22-14-18(20(15-22)21(2,3)23)13-17-7-5-4-6-8-17/h4-13,20,23H,14-15H2,1-3H3/b18-13+
InChIKeyHWEXKRMNASXFSD-QGOAFFKASA-N
XLogP3.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.47
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
(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
(3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 177418020
2-[4-but-1-enylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol
CID 135000320
(3E,4R)-1-(benzenesulfonyl)-3-benzylidene-4-[(E)-prop-1-enyl]pyrrolidine
CID 177423919
(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102470768
(4Z)-1-(4-methylphenyl)sulfonyl-3-(2-methylprop-1-enyl)-4-(naphthalen-2-ylmethylidene)pyrrolidine
CID 54763074
(4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-(thiophen-2-ylmethylidene)pyrrolidine
CID 134949063

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol?
The IUPAC name of 2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol (CID 101490249) is 2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol.
What is the SMILES notation for 2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol?
The canonical SMILES for 2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol is Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccccc3)C(C(C)(C)O)C2)cc1.
What is the InChIKey of 2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol?
The InChIKey is HWEXKRMNASXFSD-QGOAFFKASA-N. The full InChI is InChI=1S/C21H25NO3S/c1-16-9-11-19(12-10-16)26(24,25)22-14-18(20(15-22)21(2,3)23)13-17-7-5-4-6-8-17/h4-13,20,23H,14-15H2,1-3H3/b18-13+.
What are the key properties of 2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol?
2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol has a molecular weight of 371.50 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol is sourced from PubChem (CID 101490249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).