3-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]-N-prop-2-enylbenzamide

C18H16ClF3N2O4S — CID 86949018

IUPAC3-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2OCC(F)(F)F)c1
InChIInChI=1S/C18H16ClF3N2O4S/c1-2-8-23-17(25)12-4-3-5-14(9-12)29(26,27)24-15-7-6-13(19)10-16(15)28-11-18(20,21)22/h2-7,9-10,24H,1,8,11H2,(H,23,25)
InChIKeyHQBGPHBPFPZSGM-UHFFFAOYSA-N
MW448.85 g/mol
LogP4.00
Rot. Bonds8

About 3-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]-N-prop-2-enylbenzamide

3-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]-N-prop-2-enylbenzamide (PubChem CID 86949018) has the molecular formula C18H16ClF3N2O4S and a molecular weight of 448.85 g/mol. Its IUPAC name is 3-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]-N-prop-2-enylbenzamide
PubChem CID86949018
Molecular FormulaC18H16ClF3N2O4S
Molecular Weight448.85 g/mol
Exact Mass448.05
IUPAC Name3-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2OCC(F)(F)F)c1
InChIInChI=1S/C18H16ClF3N2O4S/c1-2-8-23-17(25)12-4-3-5-14(9-12)29(26,27)24-15-7-6-13(19)10-16(15)28-11-18(20,21)22/h2-7,9-10,24H,1,8,11H2,(H,23,25)
InChIKeyHQBGPHBPFPZSGM-UHFFFAOYSA-N
XLogP4.00
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.85
LogP ≤ 54.00
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

N-prop-2-enyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 109062473
3-[(2-ethoxyphenyl)sulfamoyl]-N-prop-2-enylbenzamide
CID 109062466
N-prop-2-enyl-2-[[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfonylamino]benzamide
CID 55879588
3-[(2,6-dimethylphenyl)sulfamoyl]-N-prop-2-enylbenzamide
CID 109062454
methyl 3-[[2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]benzoate
CID 25331588
3-(prop-2-enylsulfamoyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 55712157
2-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]-N-prop-2-enylbenzamide
CID 34743144
3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-N-prop-2-enylbenzamide
CID 26641485
4-[[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]-N-methylbenzamide
CID 24633180
4-[(2,4-difluorophenyl)sulfamoyl]-N-prop-2-enylbenzamide
CID 109058529
3-(prop-2-enylsulfamoyl)-N-(2,3,4-trifluorophenyl)benzamide
CID 109062412
3-[(2-methoxyphenyl)methylsulfamoyl]-N-prop-2-enylbenzamide
CID 94633826

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]-N-prop-2-enylbenzamide?
The IUPAC name of 3-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]-N-prop-2-enylbenzamide (CID 86949018) is 3-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 3-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]-N-prop-2-enylbenzamide?
The canonical SMILES for 3-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]-N-prop-2-enylbenzamide is C=CCNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2OCC(F)(F)F)c1.
What is the InChIKey of 3-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]-N-prop-2-enylbenzamide?
The InChIKey is HQBGPHBPFPZSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O4S/c1-2-8-23-17(25)12-4-3-5-14(9-12)29(26,27)24-15-7-6-13(19)10-16(15)28-11-18(20,21)22/h2-7,9-10,24H,1,8,11H2,(H,23,25).
What are the key properties of 3-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]-N-prop-2-enylbenzamide?
3-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]-N-prop-2-enylbenzamide has a molecular weight of 448.85 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 86949018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).