4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide

C22H18ClF3N2O3S — CID 1351237

IUPAC4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C22H18ClF3N2O3S/c1-32(30,31)28(20-7-3-5-18(23)13-20)14-15-8-10-16(11-9-15)21(29)27-19-6-2-4-17(12-19)22(24,25)26/h2-13H,14H2,1H3,(H,27,29)
InChIKeyXTNOOHUBTPBWFG-UHFFFAOYSA-N
MW482.91 g/mol
LogP5.58
Rot. Bonds6

About 4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide

4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 1351237) has the molecular formula C22H18ClF3N2O3S and a molecular weight of 482.91 g/mol. Its IUPAC name is 4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID1351237
Molecular FormulaC22H18ClF3N2O3S
Molecular Weight482.91 g/mol
Exact Mass482.07
IUPAC Name4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C22H18ClF3N2O3S/c1-32(30,31)28(20-7-3-5-18(23)13-20)14-15-8-10-16(11-9-15)21(29)27-19-6-2-4-17(12-19)22(24,25)26/h2-13H,14H2,1H3,(H,27,29)
InChIKeyXTNOOHUBTPBWFG-UHFFFAOYSA-N
XLogP5.58
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.91
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 1351237) is 4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide is CS(=O)(=O)N(Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1cccc(Cl)c1.
What is the InChIKey of 4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is XTNOOHUBTPBWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O3S/c1-32(30,31)28(20-7-3-5-18(23)13-20)14-15-8-10-16(11-9-15)21(29)27-19-6-2-4-17(12-19)22(24,25)26/h2-13H,14H2,1H3,(H,27,29).
What are the key properties of 4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 482.91 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 1351237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).