2-chloro-N-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

C21H20ClF3N2O3S — CID 43002720

IUPAC2-chloro-N-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESC=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C21H20ClF3N2O3S/c1-2-10-27(17-7-5-6-16(14-17)21(23,24)25)31(29,30)19-13-15(8-9-18(19)22)20(28)26-11-3-4-12-26/h2,5-9,13-14H,1,3-4,10-12H2
InChIKeyWFIVHQJGKBJGMC-UHFFFAOYSA-N
MW472.92 g/mol
LogP4.98
Rot. Bonds6

About 2-chloro-N-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

2-chloro-N-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 43002720) has the molecular formula C21H20ClF3N2O3S and a molecular weight of 472.92 g/mol. Its IUPAC name is 2-chloro-N-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID43002720
Molecular FormulaC21H20ClF3N2O3S
Molecular Weight472.92 g/mol
Exact Mass472.08
IUPAC Name2-chloro-N-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESC=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C21H20ClF3N2O3S/c1-2-10-27(17-7-5-6-16(14-17)21(23,24)25)31(29,30)19-13-15(8-9-18(19)22)20(28)26-11-3-4-12-26/h2,5-9,13-14H,1,3-4,10-12H2
InChIKeyWFIVHQJGKBJGMC-UHFFFAOYSA-N
XLogP4.98
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.92
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 4-chloro-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2485309
[2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 42964112
3-(2,6-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 43002675
N-[(3R)-1-[4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]piperidin-3-yl]propanamide
CID 52909917
2-chloro-N,N-dimethyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 25490824
5-(benzamidocarbamoyl)-2-chloro-N-phenyl-N-prop-2-enylbenzenesulfonamide
CID 26591753
5-(azepane-1-carbonyl)-2-chloro-N,N-dimethylbenzenesulfonamide
CID 26500757
N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 21176284
3-(3,3-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 55984950
4-chloro-N-(2-chlorophenyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 26575051
2-oxopropyl 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 42970176
N-(2-oxo-2-piperidin-1-ylethyl)-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide
CID 112788097

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 43002720) is 2-chloro-N-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of 2-chloro-N-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is WFIVHQJGKBJGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O3S/c1-2-10-27(17-7-5-6-16(14-17)21(23,24)25)31(29,30)19-13-15(8-9-18(19)22)20(28)26-11-3-4-12-26/h2,5-9,13-14H,1,3-4,10-12H2.
What are the key properties of 2-chloro-N-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
2-chloro-N-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 472.92 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 43002720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).