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

C22H16Cl2F5N3O3S — CID 91259185

IUPAC5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]-2,3-difluorobenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine
SMILESO=C(NCc1ccc(C(F)(F)F)nc1)c1ccc(N(CCc2cccc(Cl)c2Cl)S(=O)O)c(F)c1F
InChIInChI=1S/C22H16Cl2F5N3O3S/c23-15-3-1-2-13(18(15)24)8-9-32(36(34)35)16-6-5-14(19(25)20(16)26)21(33)31-11-12-4-7-17(30-10-12)22(27,28)29/h1-7,10H,8-9,11H2,(H,31,33)(H,34,35)
InChIKeySVABNBKZDVOLNP-UHFFFAOYSA-N
MW568.35 g/mol
LogP5.80
Rot. Bonds8

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

5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]-2,3-difluorobenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine (PubChem CID 91259185) has the molecular formula C22H16Cl2F5N3O3S and a molecular weight of 568.35 g/mol. Its IUPAC name is 5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]-2,3-difluorobenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]-2,3-difluorobenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine
PubChem CID91259185
Molecular FormulaC22H16Cl2F5N3O3S
Molecular Weight568.35 g/mol
Exact Mass567.02
IUPAC Name5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]-2,3-difluorobenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine
SMILESO=C(NCc1ccc(C(F)(F)F)nc1)c1ccc(N(CCc2cccc(Cl)c2Cl)S(=O)O)c(F)c1F
InChIInChI=1S/C22H16Cl2F5N3O3S/c23-15-3-1-2-13(18(15)24)8-9-32(36(34)35)16-6-5-14(19(25)20(16)26)21(33)31-11-12-4-7-17(30-10-12)22(27,28)29/h1-7,10H,8-9,11H2,(H,31,33)(H,34,35)
InChIKeySVABNBKZDVOLNP-UHFFFAOYSA-N
XLogP5.80
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.35
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[benzoyl-[(2,3-dichlorophenyl)methyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 69181074
4-[(2,3-dichlorophenyl)methyl-[3-(dimethylamino)propylsulfonyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 69182528
N-[(2,3-dichlorophenyl)methyl]-N-(4-methylphenyl)methanesulfinamide;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
CID 143457495
5-[[(3-chloro-2-fluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
CID 81266256
N-[(6-amino-3-pyridinyl)methyl]-5-chloro-2-(trifluoromethyl)pyridine-4-carboxamide
CID 166319426
6-amino-5-[(2,6-dichlorophenyl)methoxy]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide
CID 58886296
1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]benzoyl]amino]propyl]-2-methylimidazole
CID 69492936
1,2-dichloro-3-[2-(2-methoxycarbonyl-N-sulfinatoanilino)ethyl]benzene
CID 69185403
4-(methylamino)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 71197021
4-[(3-chlorophenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 140515248
3-[[[4-[2-(2-chlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]methyl]pyridine
CID 69181284
1-[2-[4-(3-acetamidopropylcarbamoyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene
CID 69183545

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]-2,3-difluorobenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]-2,3-difluorobenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine (CID 91259185) is 5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]-2,3-difluorobenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]-2,3-difluorobenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]-2,3-difluorobenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine is O=C(NCc1ccc(C(F)(F)F)nc1)c1ccc(N(CCc2cccc(Cl)c2Cl)S(=O)O)c(F)c1F.
What is the InChIKey of 5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]-2,3-difluorobenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine?
The InChIKey is SVABNBKZDVOLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F5N3O3S/c23-15-3-1-2-13(18(15)24)8-9-32(36(34)35)16-6-5-14(19(25)20(16)26)21(33)31-11-12-4-7-17(30-10-12)22(27,28)29/h1-7,10H,8-9,11H2,(H,31,33)(H,34,35).
What are the key properties of 5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]-2,3-difluorobenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine?
5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]-2,3-difluorobenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine has a molecular weight of 568.35 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]-2,3-difluorobenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 91259185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).