2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide

C19H18ClF3N2O4S — CID 52897023

IUPAC2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESC=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC(F)(F)F)c1
InChIInChI=1S/C19H18ClF3N2O4S/c1-3-10-25(13-4-6-14(29-2)7-5-13)30(27,28)15-8-9-17(20)16(11-15)18(26)24-12-19(21,22)23/h3-9,11H,1,10,12H2,2H3,(H,24,26)
InChIKeyLTIZCPQSCVDRHY-UHFFFAOYSA-N
MW462.88 g/mol
LogP4.02
Rot. Bonds8

About 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide

2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 52897023) has the molecular formula C19H18ClF3N2O4S and a molecular weight of 462.88 g/mol. Its IUPAC name is 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID52897023
Molecular FormulaC19H18ClF3N2O4S
Molecular Weight462.88 g/mol
Exact Mass462.06
IUPAC Name2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESC=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC(F)(F)F)c1
InChIInChI=1S/C19H18ClF3N2O4S/c1-3-10-25(13-4-6-14(29-2)7-5-13)30(27,28)15-8-9-17(20)16(11-15)18(26)24-12-19(21,22)23/h3-9,11H,1,10,12H2,2H3,(H,24,26)
InChIKeyLTIZCPQSCVDRHY-UHFFFAOYSA-N
XLogP4.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.88
LogP ≤ 54.02
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

2-chloro-N-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 27256751
N-benzyl-2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 17446439
2-chloro-N-(cyclopentylmethyl)-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 39211952
2-chloro-N-cyclopropyl-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 27537246
2-chloro-N-(4-cyanophenyl)-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 2340317
[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 16537435
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 27952865
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 55366522
ethyl 2-[[2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2415154
N-benzyl-2-chloro-5-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 3277354
N-(2-amino-2-oxoethyl)-2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 9295541
2-chloro-N-[(4-chlorophenyl)methyl]-5-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 5211087

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 52897023) is 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide is C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC(F)(F)F)c1.
What is the InChIKey of 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is LTIZCPQSCVDRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O4S/c1-3-10-25(13-4-6-14(29-2)7-5-13)30(27,28)15-8-9-17(20)16(11-15)18(26)24-12-19(21,22)23/h3-9,11H,1,10,12H2,2H3,(H,24,26).
What are the key properties of 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 462.88 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 52897023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).