N-[2-(cyclopropylamino)-2-oxoethyl]-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide

C22H22F3N3O4S — CID 46523547

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
SMILESC=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)NCC(=O)NC2CC2)c1
InChIInChI=1S/C22H22F3N3O4S/c1-2-11-28(18-7-4-6-16(13-18)22(23,24)25)33(31,32)19-8-3-5-15(12-19)21(30)26-14-20(29)27-17-9-10-17/h2-8,12-13,17H,1,9-11,14H2,(H,26,30)(H,27,29)
InChIKeyKXPKORWGUFMEJF-UHFFFAOYSA-N
MW481.50 g/mol
LogP3.10
Rot. Bonds9

About N-[2-(cyclopropylamino)-2-oxoethyl]-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide

N-[2-(cyclopropylamino)-2-oxoethyl]-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide (PubChem CID 46523547) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
PubChem CID46523547
Molecular FormulaC22H22F3N3O4S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
SMILESC=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)NCC(=O)NC2CC2)c1
InChIInChI=1S/C22H22F3N3O4S/c1-2-11-28(18-7-4-6-16(13-18)22(23,24)25)33(31,32)19-8-3-5-15(12-19)21(30)26-14-20(29)27-17-9-10-17/h2-8,12-13,17H,1,9-11,14H2,(H,26,30)(H,27,29)
InChIKeyKXPKORWGUFMEJF-UHFFFAOYSA-N
XLogP3.10
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 4840267
cyanomethyl 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 3395491
3-(2,6-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 43002675
methyl 3-[methyl-[3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoate
CID 55884354
[(2S)-1-amino-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2550254
N-[2-(azetidin-3-ylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 66750350
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 4267951
N-[2-[[(1R,3R,4S)-4-amino-3-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10174422
3-(3,3-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 55984950
N-(2-phenylethyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 16547658
N-[2-[[(1S,3R,4R)-3-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57402254
N-[2-[[(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57398591

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide (CID 46523547) is N-[2-(cyclopropylamino)-2-oxoethyl]-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide is C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)NCC(=O)NC2CC2)c1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide?
The InChIKey is KXPKORWGUFMEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c1-2-11-28(18-7-4-6-16(13-18)22(23,24)25)33(31,32)19-8-3-5-15(12-19)21(30)26-14-20(29)27-17-9-10-17/h2-8,12-13,17H,1,9-11,14H2,(H,26,30)(H,27,29).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide has a molecular weight of 481.50 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)-2-oxoethyl]-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide is sourced from PubChem (CID 46523547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).