5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]-3-methoxybenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine

C23H19Cl2F3N3O4S- — CID 69181161

IUPAC5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]-3-methoxybenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine
SMILESCOc1cc(C(=O)NCc2ccc(C(F)(F)F)nc2)ccc1N(CCc1cccc(Cl)c1Cl)S(=O)[O-]
InChIInChI=1S/C23H20Cl2F3N3O4S/c1-35-19-11-16(22(32)30-13-14-5-8-20(29-12-14)23(26,27)28)6-7-18(19)31(36(33)34)10-9-15-3-2-4-17(24)21(15)25/h2-8,11-12H,9-10,13H2,1H3,(H,30,32)(H,33,34)/p-1
InChIKeyZIVXLDCWYTXMLJ-UHFFFAOYSA-M
MW561.39 g/mol
LogP5.19
Rot. Bonds9

About 5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]-3-methoxybenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine

5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]-3-methoxybenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine (PubChem CID 69181161) has the molecular formula C23H19Cl2F3N3O4S- and a molecular weight of 561.39 g/mol. Its IUPAC name is 5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]-3-methoxybenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]-3-methoxybenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine
PubChem CID69181161
Molecular FormulaC23H19Cl2F3N3O4S-
Molecular Weight561.39 g/mol
Exact Mass560.04
IUPAC Name5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]-3-methoxybenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine
SMILESCOc1cc(C(=O)NCc2ccc(C(F)(F)F)nc2)ccc1N(CCc1cccc(Cl)c1Cl)S(=O)[O-]
InChIInChI=1S/C23H20Cl2F3N3O4S/c1-35-19-11-16(22(32)30-13-14-5-8-20(29-12-14)23(26,27)28)6-7-18(19)31(36(33)34)10-9-15-3-2-4-17(24)21(15)25/h2-8,11-12H,9-10,13H2,1H3,(H,30,32)(H,33,34)/p-1
InChIKeyZIVXLDCWYTXMLJ-UHFFFAOYSA-M
XLogP5.19
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.39
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-methoxy-4-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 101884457
3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(3-methoxypyridin-2-yl)benzamide
CID 59672623
3-chloro-4-(3-methoxypyridin-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 59673015
3-chloro-4-(3-methoxypyridin-2-yl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 59673185
3-chloro-4-(3-methoxypyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 59673720
4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-3-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 69181155
4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]-3-methoxy-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]benzamide
CID 69181159
4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 69184955
4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]-2-methoxy-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]benzamide
CID 69184956
5-[[[4-[2-(2,3-Dichlorophenyl)ethyl-sulfinatoamino]-2-methoxybenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine
CID 69184958
N-[3-[[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-N-ethylpyridine-4-carboxamide
CID 85471992
4-acetamido-N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide
CID 117924848

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]-3-methoxybenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]-3-methoxybenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine (CID 69181161) is 5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]-3-methoxybenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]-3-methoxybenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]-3-methoxybenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine is COc1cc(C(=O)NCc2ccc(C(F)(F)F)nc2)ccc1N(CCc1cccc(Cl)c1Cl)S(=O)[O-].
What is the InChIKey of 5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]-3-methoxybenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine?
The InChIKey is ZIVXLDCWYTXMLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20Cl2F3N3O4S/c1-35-19-11-16(22(32)30-13-14-5-8-20(29-12-14)23(26,27)28)6-7-18(19)31(36(33)34)10-9-15-3-2-4-17(24)21(15)25/h2-8,11-12H,9-10,13H2,1H3,(H,30,32)(H,33,34)/p-1.
What are the key properties of 5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]-3-methoxybenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine?
5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]-3-methoxybenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine has a molecular weight of 561.39 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]-3-methoxybenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 69181161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).