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

C23H19Cl2F3N2O3S — CID 87725939

IUPACN-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]formamide
SMILESCS(=O)(=O)N(Cc1cccc(Cl)c1Cl)c1ccc(N(C=O)Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H19Cl2F3N2O3S/c1-34(32,33)30(14-17-3-2-4-21(24)22(17)25)20-11-9-19(10-12-20)29(15-31)13-16-5-7-18(8-6-16)23(26,27)28/h2-12,15H,13-14H2,1H3
InChIKeyCYIKYXVSBCVPEH-UHFFFAOYSA-N
MW531.38 g/mol
LogP6.14
Rot. Bonds8

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

N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]formamide (PubChem CID 87725939) has the molecular formula C23H19Cl2F3N2O3S and a molecular weight of 531.38 g/mol. Its IUPAC name is N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]formamide.

Molecular Properties

Compound NameN-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]formamide
PubChem CID87725939
Molecular FormulaC23H19Cl2F3N2O3S
Molecular Weight531.38 g/mol
Exact Mass530.04
IUPAC NameN-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]formamide
SMILESCS(=O)(=O)N(Cc1cccc(Cl)c1Cl)c1ccc(N(C=O)Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H19Cl2F3N2O3S/c1-34(32,33)30(14-17-3-2-4-21(24)22(17)25)20-11-9-19(10-12-20)29(15-31)13-16-5-7-18(8-6-16)23(26,27)28/h2-12,15H,13-14H2,1H3
InChIKeyCYIKYXVSBCVPEH-UHFFFAOYSA-N
XLogP6.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.38
LogP ≤ 56.14
H-Bond Donors ≤ 50
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-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]formamide?
The IUPAC name of N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]formamide (CID 87725939) is N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]formamide.
What is the SMILES notation for N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]formamide?
The canonical SMILES for N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]formamide is CS(=O)(=O)N(Cc1cccc(Cl)c1Cl)c1ccc(N(C=O)Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]formamide?
The InChIKey is CYIKYXVSBCVPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N2O3S/c1-34(32,33)30(14-17-3-2-4-21(24)22(17)25)20-11-9-19(10-12-20)29(15-31)13-16-5-7-18(8-6-16)23(26,27)28/h2-12,15H,13-14H2,1H3.
What are the key properties of N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]formamide?
N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]formamide has a molecular weight of 531.38 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]formamide is sourced from PubChem (CID 87725939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).