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

C22H18Cl2F3N3O3S — CID 87726081

IUPACN-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
SMILESCS(=O)(=O)N(Cc1cccc(Cl)c1Cl)c1ccc(N(C=O)Cc2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C22H18Cl2F3N3O3S/c1-34(32,33)30(13-16-3-2-4-19(23)21(16)24)18-8-6-17(7-9-18)29(14-31)12-15-5-10-20(28-11-15)22(25,26)27/h2-11,14H,12-13H2,1H3
InChIKeySMOCLRHXZQDNOY-UHFFFAOYSA-N
MW532.37 g/mol
LogP5.54
Rot. Bonds8

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

N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide (PubChem CID 87726081) has the molecular formula C22H18Cl2F3N3O3S and a molecular weight of 532.37 g/mol. Its IUPAC name is N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide.

Molecular Properties

Compound NameN-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
PubChem CID87726081
Molecular FormulaC22H18Cl2F3N3O3S
Molecular Weight532.37 g/mol
Exact Mass531.04
IUPAC NameN-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
SMILESCS(=O)(=O)N(Cc1cccc(Cl)c1Cl)c1ccc(N(C=O)Cc2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C22H18Cl2F3N3O3S/c1-34(32,33)30(13-16-3-2-4-19(23)21(16)24)18-8-6-17(7-9-18)29(14-31)12-15-5-10-20(28-11-15)22(25,26)27/h2-11,14H,12-13H2,1H3
InChIKeySMOCLRHXZQDNOY-UHFFFAOYSA-N
XLogP5.54
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.37
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2-methylphenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
CID 87725947
N-[4-[(3-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
CID 87856471
N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 16660626
N-[(2,3-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]methanesulfonamide
CID 16660952
N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(piperidin-4-ylmethyl)formamide
CID 87726710
N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-[N-formyl-2-(methylamino)anilino]ethyl]formamide
CID 87725909
4-[(2,3-dichlorophenyl)methyl-[3-(dimethylamino)propylsulfonyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 69182528
2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 69208048
N-[(2,3-dichlorophenyl)methyl]-N-(4-methylphenyl)methanesulfinamide;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
CID 143457495
4-[(3-chlorophenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 140515248
tert-butyl 2-[[(2,3-dichlorophenyl)methyl-[4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]sulfamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 69185339
N-[(2,3-dichlorophenyl)methyl]-N-(4-pyrazol-1-ylphenyl)methanesulfonamide
CID 69193005

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide?
The IUPAC name of N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide (CID 87726081) is N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide.
What is the SMILES notation for N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide?
The canonical SMILES for N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide is CS(=O)(=O)N(Cc1cccc(Cl)c1Cl)c1ccc(N(C=O)Cc2ccc(C(F)(F)F)nc2)cc1.
What is the InChIKey of N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide?
The InChIKey is SMOCLRHXZQDNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N3O3S/c1-34(32,33)30(13-16-3-2-4-19(23)21(16)24)18-8-6-17(7-9-18)29(14-31)12-15-5-10-20(28-11-15)22(25,26)27/h2-11,14H,12-13H2,1H3.
What are the key properties of N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide?
N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide has a molecular weight of 532.37 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide is sourced from PubChem (CID 87726081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).