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

C25H20ClF3N4O3S — CID 11959962

IUPAC2-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide
SMILESCN(Cc1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2Cl)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H20ClF3N4O3S/c1-33(19-10-12-20(13-11-19)36-25(27,28)29)16-17-6-8-18(9-7-17)23-24(31-15-14-30-23)32-37(34,35)22-5-3-2-4-21(22)26/h2-15H,16H2,1H3,(H,31,32)
InChIKeyZUCCCPGBDKQESD-UHFFFAOYSA-N
MW548.97 g/mol
LogP6.13
Rot. Bonds8

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

2-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide (PubChem CID 11959962) has the molecular formula C25H20ClF3N4O3S and a molecular weight of 548.97 g/mol. Its IUPAC name is 2-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide
PubChem CID11959962
Molecular FormulaC25H20ClF3N4O3S
Molecular Weight548.97 g/mol
Exact Mass548.09
IUPAC Name2-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide
SMILESCN(Cc1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2Cl)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H20ClF3N4O3S/c1-33(19-10-12-20(13-11-19)36-25(27,28)29)16-17-6-8-18(9-7-17)23-24(31-15-14-30-23)32-37(34,35)22-5-3-2-4-21(22)26/h2-15H,16H2,1H3,(H,31,32)
InChIKeyZUCCCPGBDKQESD-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 2-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide (CID 11959962) is 2-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide is CN(Cc1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2Cl)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide?
The InChIKey is ZUCCCPGBDKQESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O3S/c1-33(19-10-12-20(13-11-19)36-25(27,28)29)16-17-6-8-18(9-7-17)23-24(31-15-14-30-23)32-37(34,35)22-5-3-2-4-21(22)26/h2-15H,16H2,1H3,(H,31,32).
What are the key properties of 2-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide?
2-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 2-chloro-N-[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-yl]benzenesulfonamide is sourced from PubChem (CID 11959962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).