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

C23H20Cl2F3N3O4S — CID 69184956

IUPAC4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
SMILESCOc1cc(N(Cc2cccc(Cl)c2Cl)S(C)(=O)=O)ccc1C(=O)NCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H20Cl2F3N3O4S/c1-35-19-10-16(31(36(2,33)34)13-15-4-3-5-18(24)21(15)25)7-8-17(19)22(32)30-12-14-6-9-20(29-11-14)23(26,27)28/h3-11H,12-13H2,1-2H3,(H,30,32)
InChIKeyRIPUXWPGXAMBDV-UHFFFAOYSA-N
MW562.40 g/mol
LogP5.31
Rot. Bonds8

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

4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide (PubChem CID 69184956) has the molecular formula C23H20Cl2F3N3O4S and a molecular weight of 562.40 g/mol. Its IUPAC name is 4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
PubChem CID69184956
Molecular FormulaC23H20Cl2F3N3O4S
Molecular Weight562.40 g/mol
Exact Mass561.05
IUPAC Name4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
SMILESCOc1cc(N(Cc2cccc(Cl)c2Cl)S(C)(=O)=O)ccc1C(=O)NCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H20Cl2F3N3O4S/c1-35-19-10-16(31(36(2,33)34)13-15-4-3-5-18(24)21(15)25)7-8-17(19)22(32)30-12-14-6-9-20(29-11-14)23(26,27)28/h3-11H,12-13H2,1-2H3,(H,30,32)
InChIKeyRIPUXWPGXAMBDV-UHFFFAOYSA-N
XLogP5.31
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.40
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The IUPAC name of 4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide (CID 69184956) is 4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide.
What is the SMILES notation for 4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The canonical SMILES for 4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide is COc1cc(N(Cc2cccc(Cl)c2Cl)S(C)(=O)=O)ccc1C(=O)NCc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The InChIKey is RIPUXWPGXAMBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F3N3O4S/c1-35-19-10-16(31(36(2,33)34)13-15-4-3-5-18(24)21(15)25)7-8-17(19)22(32)30-12-14-6-9-20(29-11-14)23(26,27)28/h3-11H,12-13H2,1-2H3,(H,30,32).
What are the key properties of 4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide has a molecular weight of 562.40 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide is sourced from PubChem (CID 69184956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).