4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide

C23H20Cl2F3N3O4S — CID 69184955

IUPAC4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
SMILESCOc1cc(NS(=O)(=O)CCc2cccc(Cl)c2Cl)ccc1C(=O)NCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H20Cl2F3N3O4S/c1-35-19-11-16(31-36(33,34)10-9-15-3-2-4-18(24)21(15)25)6-7-17(19)22(32)30-13-14-5-8-20(29-12-14)23(26,27)28/h2-8,11-12,31H,9-10,13H2,1H3,(H,30,32)
InChIKeyHLLRRPHNPNGOOG-UHFFFAOYSA-N
MW562.40 g/mol
LogP5.33
Rot. Bonds9

About 4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide

4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide (PubChem CID 69184955) has the molecular formula C23H20Cl2F3N3O4S and a molecular weight of 562.40 g/mol. Its IUPAC name is 4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
PubChem CID69184955
Molecular FormulaC23H20Cl2F3N3O4S
Molecular Weight562.40 g/mol
Exact Mass561.05
IUPAC Name4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
SMILESCOc1cc(NS(=O)(=O)CCc2cccc(Cl)c2Cl)ccc1C(=O)NCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H20Cl2F3N3O4S/c1-35-19-11-16(31-36(33,34)10-9-15-3-2-4-18(24)21(15)25)6-7-17(19)22(32)30-13-14-5-8-20(29-12-14)23(26,27)28/h2-8,11-12,31H,9-10,13H2,1H3,(H,30,32)
InChIKeyHLLRRPHNPNGOOG-UHFFFAOYSA-N
XLogP5.33
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.40
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The IUPAC name of 4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide (CID 69184955) is 4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide.
What is the SMILES notation for 4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The canonical SMILES for 4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide is COc1cc(NS(=O)(=O)CCc2cccc(Cl)c2Cl)ccc1C(=O)NCc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The InChIKey is HLLRRPHNPNGOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F3N3O4S/c1-35-19-11-16(31-36(33,34)10-9-15-3-2-4-18(24)21(15)25)6-7-17(19)22(32)30-13-14-5-8-20(29-12-14)23(26,27)28/h2-8,11-12,31H,9-10,13H2,1H3,(H,30,32).
What are the key properties of 4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide has a molecular weight of 562.40 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide is sourced from PubChem (CID 69184955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).