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

C25H20ClF3N4O3S — CID 11960146

IUPAC3-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide
SMILESCN(Cc1ccc(-c2nccnc2NS(=O)(=O)c2cccc(Cl)c2)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H20ClF3N4O3S/c1-33(20-9-11-21(12-10-20)36-25(27,28)29)16-17-5-7-18(8-6-17)23-24(31-14-13-30-23)32-37(34,35)22-4-2-3-19(26)15-22/h2-15H,16H2,1H3,(H,31,32)
InChIKeyZDCRVJVTSXJVND-UHFFFAOYSA-N
MW548.97 g/mol
LogP6.13
Rot. Bonds8

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

3-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide (PubChem CID 11960146) has the molecular formula C25H20ClF3N4O3S and a molecular weight of 548.97 g/mol. Its IUPAC name is 3-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide
PubChem CID11960146
Molecular FormulaC25H20ClF3N4O3S
Molecular Weight548.97 g/mol
Exact Mass548.09
IUPAC Name3-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide
SMILESCN(Cc1ccc(-c2nccnc2NS(=O)(=O)c2cccc(Cl)c2)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H20ClF3N4O3S/c1-33(20-9-11-21(12-10-20)36-25(27,28)29)16-17-5-7-18(8-6-17)23-24(31-14-13-30-23)32-37(34,35)22-4-2-3-19(26)15-22/h2-15H,16H2,1H3,(H,31,32)
InChIKeyZDCRVJVTSXJVND-UHFFFAOYSA-N
XLogP6.13
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.97
LogP ≤ 56.13
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 3-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide (CID 11960146) is 3-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide is CN(Cc1ccc(-c2nccnc2NS(=O)(=O)c2cccc(Cl)c2)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide?
The InChIKey is ZDCRVJVTSXJVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O3S/c1-33(20-9-11-21(12-10-20)36-25(27,28)29)16-17-5-7-18(8-6-17)23-24(31-14-13-30-23)32-37(34,35)22-4-2-3-19(26)15-22/h2-15H,16H2,1H3,(H,31,32).
What are the key properties of 3-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide?
3-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide has a molecular weight of 548.97 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide is sourced from PubChem (CID 11960146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).