3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide

C21H24N2O4S — CID 86886098

IUPAC3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cccc(S(=O)(=O)N2CCCC2c2ccccc2OC)c1
InChIInChI=1S/C21H24N2O4S/c1-3-13-22-21(24)16-8-6-9-17(15-16)28(25,26)23-14-7-11-19(23)18-10-4-5-12-20(18)27-2/h3-6,8-10,12,15,19H,1,7,11,13-14H2,2H3,(H,22,24)
InChIKeyUSJQSJPVJYNKFV-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.14
Rot. Bonds7

About 3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide

3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide (PubChem CID 86886098) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide
PubChem CID86886098
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cccc(S(=O)(=O)N2CCCC2c2ccccc2OC)c1
InChIInChI=1S/C21H24N2O4S/c1-3-13-22-21(24)16-8-6-9-17(15-16)28(25,26)23-14-7-11-19(23)18-10-4-5-12-20(18)27-2/h3-6,8-10,12,15,19H,1,7,11,13-14H2,2H3,(H,22,24)
InChIKeyUSJQSJPVJYNKFV-UHFFFAOYSA-N
XLogP3.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-prop-2-enylbenzamide
CID 9442263
methyl 3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 55515450
(2R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 124500770
N-prop-2-enyl-3-[(3R)-3-propoxypiperidin-1-yl]sulfonylbenzamide
CID 95163333
3-[(2-methoxyphenyl)methylsulfamoyl]-N-prop-2-enylbenzamide
CID 94633826
4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-prop-2-enylbenzamide
CID 9442145
3-(4-ethylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
CID 109062420
(2R)-1-(3,4-dimethoxyphenyl)sulfonyl-2-(2-methylphenyl)pyrrolidine
CID 51856148
3-morpholin-4-ylsulfonyl-N-prop-2-enylbenzamide
CID 2711286
(2S)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 124500797
3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide
CID 51121166
2-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]-N-prop-2-enylbenzamide
CID 34743144

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide?
The IUPAC name of 3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide (CID 86886098) is 3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide.
What is the SMILES notation for 3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide?
The canonical SMILES for 3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide is C=CCNC(=O)c1cccc(S(=O)(=O)N2CCCC2c2ccccc2OC)c1.
What is the InChIKey of 3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide?
The InChIKey is USJQSJPVJYNKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-3-13-22-21(24)16-8-6-9-17(15-16)28(25,26)23-14-7-11-19(23)18-10-4-5-12-20(18)27-2/h3-6,8-10,12,15,19H,1,7,11,13-14H2,2H3,(H,22,24).
What are the key properties of 3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide?
3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide has a molecular weight of 400.50 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide is sourced from PubChem (CID 86886098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).