N-[(2,3-dichlorophenyl)methyl]-N-(4-methylphenyl)methanesulfinamide;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide

C23H22Cl2F3N3O2S — CID 143457495

IUPACN-[(2,3-dichlorophenyl)methyl]-N-(4-methylphenyl)methanesulfinamide;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
SMILESCc1ccc(N(Cc2cccc(Cl)c2Cl)S(C)=O)cc1.O=CNCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C15H15Cl2NOS.C8H7F3N2O/c1-11-6-8-13(9-7-11)18(20(2)19)10-12-4-3-5-14(16)15(12)17;9-8(10,11)7-2-1-6(4-13-7)3-12-5-14/h3-9H,10H2,1-2H3;1-2,4-5H,3H2,(H,12,14)
InChIKeyHTDFNCZETIIEGV-UHFFFAOYSA-N
MW532.42 g/mol
LogP5.95
Rot. Bonds7

About N-[(2,3-dichlorophenyl)methyl]-N-(4-methylphenyl)methanesulfinamide;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide

N-[(2,3-dichlorophenyl)methyl]-N-(4-methylphenyl)methanesulfinamide;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide (PubChem CID 143457495) has the molecular formula C23H22Cl2F3N3O2S and a molecular weight of 532.42 g/mol. Its IUPAC name is N-[(2,3-dichlorophenyl)methyl]-N-(4-methylphenyl)methanesulfinamide;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide.

Molecular Properties

Compound NameN-[(2,3-dichlorophenyl)methyl]-N-(4-methylphenyl)methanesulfinamide;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
PubChem CID143457495
Molecular FormulaC23H22Cl2F3N3O2S
Molecular Weight532.42 g/mol
Exact Mass531.08
IUPAC NameN-[(2,3-dichlorophenyl)methyl]-N-(4-methylphenyl)methanesulfinamide;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
SMILESCc1ccc(N(Cc2cccc(Cl)c2Cl)S(C)=O)cc1.O=CNCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C15H15Cl2NOS.C8H7F3N2O/c1-11-6-8-13(9-7-11)18(20(2)19)10-12-4-3-5-14(16)15(12)17;9-8(10,11)7-2-1-6(4-13-7)3-12-5-14/h3-9H,10H2,1-2H3;1-2,4-5H,3H2,(H,12,14)
InChIKeyHTDFNCZETIIEGV-UHFFFAOYSA-N
XLogP5.95
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.42
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dichlorophenyl)methyl]-N-(4-methylphenyl)methanesulfinamide;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide?
The IUPAC name of N-[(2,3-dichlorophenyl)methyl]-N-(4-methylphenyl)methanesulfinamide;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide (CID 143457495) is N-[(2,3-dichlorophenyl)methyl]-N-(4-methylphenyl)methanesulfinamide;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide.
What is the SMILES notation for N-[(2,3-dichlorophenyl)methyl]-N-(4-methylphenyl)methanesulfinamide;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide?
The canonical SMILES for N-[(2,3-dichlorophenyl)methyl]-N-(4-methylphenyl)methanesulfinamide;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide is Cc1ccc(N(Cc2cccc(Cl)c2Cl)S(C)=O)cc1.O=CNCc1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-[(2,3-dichlorophenyl)methyl]-N-(4-methylphenyl)methanesulfinamide;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide?
The InChIKey is HTDFNCZETIIEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NOS.C8H7F3N2O/c1-11-6-8-13(9-7-11)18(20(2)19)10-12-4-3-5-14(16)15(12)17;9-8(10,11)7-2-1-6(4-13-7)3-12-5-14/h3-9H,10H2,1-2H3;1-2,4-5H,3H2,(H,12,14).
What are the key properties of N-[(2,3-dichlorophenyl)methyl]-N-(4-methylphenyl)methanesulfinamide;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide?
N-[(2,3-dichlorophenyl)methyl]-N-(4-methylphenyl)methanesulfinamide;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide has a molecular weight of 532.42 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dichlorophenyl)methyl]-N-(4-methylphenyl)methanesulfinamide;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide is sourced from PubChem (CID 143457495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).