2-chloro-5-[methyl(propan-2-yl)sulfamoyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide

C21H20ClF3N2O3S — CID 31872438

IUPAC2-chloro-5-[methyl(propan-2-yl)sulfamoyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
SMILESCC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H20ClF3N2O3S/c1-14(2)27(3)31(29,30)17-9-10-19(22)18(13-17)20(28)26-11-5-7-15-6-4-8-16(12-15)21(23,24)25/h4,6,8-10,12-14H,11H2,1-3H3,(H,26,28)
InChIKeyIDDMSKIWDYUMAT-UHFFFAOYSA-N
MW472.92 g/mol
LogP4.17
Rot. Bonds5

About 2-chloro-5-[methyl(propan-2-yl)sulfamoyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide

2-chloro-5-[methyl(propan-2-yl)sulfamoyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide (PubChem CID 31872438) has the molecular formula C21H20ClF3N2O3S and a molecular weight of 472.92 g/mol. Its IUPAC name is 2-chloro-5-[methyl(propan-2-yl)sulfamoyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[methyl(propan-2-yl)sulfamoyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
PubChem CID31872438
Molecular FormulaC21H20ClF3N2O3S
Molecular Weight472.92 g/mol
Exact Mass472.08
IUPAC Name2-chloro-5-[methyl(propan-2-yl)sulfamoyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
SMILESCC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H20ClF3N2O3S/c1-14(2)27(3)31(29,30)17-9-10-19(22)18(13-17)20(28)26-11-5-7-15-6-4-8-16(12-15)21(23,24)25/h4,6,8-10,12-14H,11H2,1-3H3,(H,26,28)
InChIKeyIDDMSKIWDYUMAT-UHFFFAOYSA-N
XLogP4.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.92
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[methyl(propan-2-yl)sulfamoyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The IUPAC name of 2-chloro-5-[methyl(propan-2-yl)sulfamoyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide (CID 31872438) is 2-chloro-5-[methyl(propan-2-yl)sulfamoyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide.
What is the SMILES notation for 2-chloro-5-[methyl(propan-2-yl)sulfamoyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The canonical SMILES for 2-chloro-5-[methyl(propan-2-yl)sulfamoyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide is CC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-chloro-5-[methyl(propan-2-yl)sulfamoyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The InChIKey is IDDMSKIWDYUMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O3S/c1-14(2)27(3)31(29,30)17-9-10-19(22)18(13-17)20(28)26-11-5-7-15-6-4-8-16(12-15)21(23,24)25/h4,6,8-10,12-14H,11H2,1-3H3,(H,26,28).
What are the key properties of 2-chloro-5-[methyl(propan-2-yl)sulfamoyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
2-chloro-5-[methyl(propan-2-yl)sulfamoyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide has a molecular weight of 472.92 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[methyl(propan-2-yl)sulfamoyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide is sourced from PubChem (CID 31872438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).