5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]benzamide

C20H21ClF3N3O5S2 — CID 23553792

IUPAC5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]benzamide
SMILESCNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1OCC(F)(F)F
InChIInChI=1S/C20H21ClF3N3O5S2/c1-25-19(33)27-34(29,30)17-9-12(3-5-16(17)32-11-20(22,23)24)7-8-26-18(28)14-10-13(21)4-6-15(14)31-2/h3-6,9-10H,7-8,11H2,1-2H3,(H,26,28)(H2,25,27,33)
InChIKeyBUBTZYUGGSEZFL-UHFFFAOYSA-N
MW539.99 g/mol
LogP3.04
Rot. Bonds9

About 5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]benzamide

5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]benzamide (PubChem CID 23553792) has the molecular formula C20H21ClF3N3O5S2 and a molecular weight of 539.99 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]benzamide
PubChem CID23553792
Molecular FormulaC20H21ClF3N3O5S2
Molecular Weight539.99 g/mol
Exact Mass539.06
IUPAC Name5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]benzamide
SMILESCNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1OCC(F)(F)F
InChIInChI=1S/C20H21ClF3N3O5S2/c1-25-19(33)27-34(29,30)17-9-12(3-5-16(17)32-11-20(22,23)24)7-8-26-18(28)14-10-13(21)4-6-15(14)31-2/h3-6,9-10H,7-8,11H2,1-2H3,(H,26,28)(H2,25,27,33)
InChIKeyBUBTZYUGGSEZFL-UHFFFAOYSA-N
XLogP3.04
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.99
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;5-chloro-2-methoxy-N-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]benzamide;hydride
CID 173125954
5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-pyridin-3-ylphenyl]ethyl]benzamide
CID 10553956
sodium (5-chloro-2-methoxybenzoyl)-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]azanide
CID 23697157
5-chloro-2-methoxy-N-[2-[4-methoxy-3-[methyl(methylcarbamothioyl)sulfamoyl]phenyl]ethyl]benzamide
CID 20721296
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxybenzamide
CID 9113269
5-chloro-N-[2-[4-(furan-2-yl)-3-(methylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide
CID 18476513
5-chloro-2-methoxy-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
CID 170994520
S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-phenylsulfanylphenyl]sulfonylcarbamothioate
CID 18476520
5-chloro-N-[2-(4-ethynyl-3-sulfamoylphenyl)ethyl]-2-methoxybenzamide
CID 10500755
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 9083338
5-chloro-N-[2-(4-iodophenyl)ethyl]-2-methoxybenzamide
CID 10645534
2-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]acetic acid
CID 23453045

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]benzamide?
The IUPAC name of 5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]benzamide (CID 23553792) is 5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]benzamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]benzamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]benzamide is CNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1OCC(F)(F)F.
What is the InChIKey of 5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]benzamide?
The InChIKey is BUBTZYUGGSEZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O5S2/c1-25-19(33)27-34(29,30)17-9-12(3-5-16(17)32-11-20(22,23)24)7-8-26-18(28)14-10-13(21)4-6-15(14)31-2/h3-6,9-10H,7-8,11H2,1-2H3,(H,26,28)(H2,25,27,33).
What are the key properties of 5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]benzamide?
5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]benzamide has a molecular weight of 539.99 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]benzamide is sourced from PubChem (CID 23553792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).