3-(ethylsulfonylamino)-N-prop-2-enyl-2-[[3-(2-prop-2-enylphenyl)phenyl]methyl]pyrrolidine-1-carboxamide

C26H33N3O3S — CID 169083825

IUPAC3-(ethylsulfonylamino)-N-prop-2-enyl-2-[[3-(2-prop-2-enylphenyl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESC=CCNC(=O)N1CCC(NS(=O)(=O)CC)C1Cc1cccc(-c2ccccc2CC=C)c1
InChIInChI=1S/C26H33N3O3S/c1-4-10-21-12-7-8-14-23(21)22-13-9-11-20(18-22)19-25-24(28-33(31,32)6-3)15-17-29(25)26(30)27-16-5-2/h4-5,7-9,11-14,18,24-25,28H,1-2,6,10,15-17,19H2,3H3,(H,27,30)
InChIKeyVKKPXFURQLMNEF-UHFFFAOYSA-N
MW467.64 g/mol
LogP3.90
Rot. Bonds10

About 3-(ethylsulfonylamino)-N-prop-2-enyl-2-[[3-(2-prop-2-enylphenyl)phenyl]methyl]pyrrolidine-1-carboxamide

3-(ethylsulfonylamino)-N-prop-2-enyl-2-[[3-(2-prop-2-enylphenyl)phenyl]methyl]pyrrolidine-1-carboxamide (PubChem CID 169083825) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is 3-(ethylsulfonylamino)-N-prop-2-enyl-2-[[3-(2-prop-2-enylphenyl)phenyl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(ethylsulfonylamino)-N-prop-2-enyl-2-[[3-(2-prop-2-enylphenyl)phenyl]methyl]pyrrolidine-1-carboxamide
PubChem CID169083825
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC Name3-(ethylsulfonylamino)-N-prop-2-enyl-2-[[3-(2-prop-2-enylphenyl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESC=CCNC(=O)N1CCC(NS(=O)(=O)CC)C1Cc1cccc(-c2ccccc2CC=C)c1
InChIInChI=1S/C26H33N3O3S/c1-4-10-21-12-7-8-14-23(21)22-13-9-11-20(18-22)19-25-24(28-33(31,32)6-3)15-17-29(25)26(30)27-16-5-2/h4-5,7-9,11-14,18,24-25,28H,1-2,6,10,15-17,19H2,3H3,(H,27,30)
InChIKeyVKKPXFURQLMNEF-UHFFFAOYSA-N
XLogP3.90
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[[3-[2-(2-aminoethoxy)phenyl]phenyl]methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate
CID 169083849
N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-propanoylpyrrolidin-3-yl]methanesulfonamide
CID 137461172
N-[(2R)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide
CID 137469770
N-[2-[[3-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461642
N-[1-(2-methylbutanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461609
N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 137461531
N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461108
N-[(2S,3S)-1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460945
(2S,3S)-N-ethyl-3-(methanesulfonamido)-2-[[3-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxamide
CID 137461154
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide
CID 146297644
tert-butyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 137461347
(2S,3S)-N-ethyl-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxamide
CID 137461333

Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfonylamino)-N-prop-2-enyl-2-[[3-(2-prop-2-enylphenyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-(ethylsulfonylamino)-N-prop-2-enyl-2-[[3-(2-prop-2-enylphenyl)phenyl]methyl]pyrrolidine-1-carboxamide (CID 169083825) is 3-(ethylsulfonylamino)-N-prop-2-enyl-2-[[3-(2-prop-2-enylphenyl)phenyl]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(ethylsulfonylamino)-N-prop-2-enyl-2-[[3-(2-prop-2-enylphenyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-(ethylsulfonylamino)-N-prop-2-enyl-2-[[3-(2-prop-2-enylphenyl)phenyl]methyl]pyrrolidine-1-carboxamide is C=CCNC(=O)N1CCC(NS(=O)(=O)CC)C1Cc1cccc(-c2ccccc2CC=C)c1.
What is the InChIKey of 3-(ethylsulfonylamino)-N-prop-2-enyl-2-[[3-(2-prop-2-enylphenyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is VKKPXFURQLMNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-4-10-21-12-7-8-14-23(21)22-13-9-11-20(18-22)19-25-24(28-33(31,32)6-3)15-17-29(25)26(30)27-16-5-2/h4-5,7-9,11-14,18,24-25,28H,1-2,6,10,15-17,19H2,3H3,(H,27,30).
What are the key properties of 3-(ethylsulfonylamino)-N-prop-2-enyl-2-[[3-(2-prop-2-enylphenyl)phenyl]methyl]pyrrolidine-1-carboxamide?
3-(ethylsulfonylamino)-N-prop-2-enyl-2-[[3-(2-prop-2-enylphenyl)phenyl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 467.64 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfonylamino)-N-prop-2-enyl-2-[[3-(2-prop-2-enylphenyl)phenyl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 169083825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).