4-methyl-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide

C26H23F3N4O3S — CID 11960234

IUPAC4-methyl-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nccnc2-c2ccc(CN(C)c3ccc(OC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C26H23F3N4O3S/c1-18-3-13-23(14-4-18)37(34,35)32-25-24(30-15-16-31-25)20-7-5-19(6-8-20)17-33(2)21-9-11-22(12-10-21)36-26(27,28)29/h3-16H,17H2,1-2H3,(H,31,32)
InChIKeyWCQQNKBIIBHILP-UHFFFAOYSA-N
MW528.56 g/mol
LogP5.79
Rot. Bonds8

About 4-methyl-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide

4-methyl-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide (PubChem CID 11960234) has the molecular formula C26H23F3N4O3S and a molecular weight of 528.56 g/mol. Its IUPAC name is 4-methyl-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide
PubChem CID11960234
Molecular FormulaC26H23F3N4O3S
Molecular Weight528.56 g/mol
Exact Mass528.14
IUPAC Name4-methyl-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nccnc2-c2ccc(CN(C)c3ccc(OC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C26H23F3N4O3S/c1-18-3-13-23(14-4-18)37(34,35)32-25-24(30-15-16-31-25)20-7-5-19(6-8-20)17-33(2)21-9-11-22(12-10-21)36-26(27,28)29/h3-16H,17H2,1-2H3,(H,31,32)
InChIKeyWCQQNKBIIBHILP-UHFFFAOYSA-N
XLogP5.79
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide (CID 11960234) is 4-methyl-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2nccnc2-c2ccc(CN(C)c3ccc(OC(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide?
The InChIKey is WCQQNKBIIBHILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O3S/c1-18-3-13-23(14-4-18)37(34,35)32-25-24(30-15-16-31-25)20-7-5-19(6-8-20)17-33(2)21-9-11-22(12-10-21)36-26(27,28)29/h3-16H,17H2,1-2H3,(H,31,32).
What are the key properties of 4-methyl-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide?
4-methyl-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide has a molecular weight of 528.56 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide is sourced from PubChem (CID 11960234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).